Mrv0541 02231220322D          

 11 10  0  0  0  0            999 V2000
   10.9949  -10.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199  -10.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2324   -9.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574   -9.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4699   -8.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2949   -8.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7074   -8.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5324   -8.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9449   -7.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7699   -7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5324   -6.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006009

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCNCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O2/c8-4-2-6-9-5-1-3-7(10)11/h9H,1-6,8H2,(H,10,11)

> <INCHI_KEY>
JUBNBYBUFCFLHB-UHFFFAOYSA-N

> <FORMULA>
C7H16N2O2

> <MOLECULAR_WEIGHT>
160.2141

> <EXACT_MASS>
160.121177766

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.332721174673175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-aminopropyl)amino]butanoic acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.4084653537965903

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.608248676666237

> <JCHEM_PKA_STRONGEST_BASIC>
10.844984686542155

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
43.0476

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-aminopropyl)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006009

> <GENERIC_NAME>
Isoputreanine

> <SYNONYMS>
4-((3-aminopropyl)amino)-Butanoic acid; iPu; N-(3-aminopropyl)-4-aminobutanoic acid; N-(3-aminopropyl)-4-aminobutyrate; N-(3-aminopropyl)-4-aminobutyric acid; N-(4-carboxybutyl)-1,3-diaminopropane; N-(4-carboxybutyl)-1,3-propanediamine

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