Mrv0541 02241203472D          

 10  9  0  0  0  0            999 V2000
   10.5194   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -9.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069  -11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819   -9.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694   -7.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012135

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCNCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2

> <INCHI_KEY>
JNZUMEMWAPJNLC-UHFFFAOYSA-N

> <FORMULA>
C7H16N2O

> <MOLECULAR_WEIGHT>
144.2147

> <EXACT_MASS>
144.126263144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.385009941513673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.0848615440000005

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.791373889502061

> <JCHEM_PKA_STRONGEST_BASIC>
10.54549480143788

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
42.12219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012135

> <GENERIC_NAME>
1-(3-Aminopropyl)-4-aminobutanal

$$$$