Mrv1572004191601132D          

 14 15  0  0  0  0            999 V2000
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002333

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(C)=C(\[H])C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+

> <INCHI_KEY>
VHVOLFRBFDOUSH-NSCUHMNNSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.7229884597093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.7198163463333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.740830767504926

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.18470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isosafrole

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002333

> <GENERIC_NAME>
Safrole

> <SYNONYMS>
(allyldioxy)benzene methylene ether; (E)5-1-Propenyl]-1,3-benzodioxole; 1,2-(Methylenedioxy)-4-propenylbenzene; 1,2-methylenedioxy-4-allyl-Benzene; 1-Allyl,3,4-methylenedioxy benzene; 3, 4-(Methylenedioxy)allylbenzene; 3,4-(Methylenedioxy)-1-propenylbenzene; 3,4-(Methylenedioxy)allylbenzene; 4-Allyl-1,2-methylenedioxybenzene; 4-Allylpyrocatechol; 4-Allylpyrocatechol formaldehyde acetal; 4-Propenyl-1,2-methylenedioxybenzene; 4-Propenylcatechol methylene ether; 5-(1-propenyl)-1,3-benzodioxole; 5-(2-Propenyl)-1,3-benzodioxole; 6-(1-Propenyl)-1,3-benzodioxole; Allylcatechol methylene ether; Allyldioxybenzene methylene ether; Allylpyrocatechol methylene ether; Isosafrol; Izosafrol; M-allylpyrocatechin methylene ether; Shikomol

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