Structure #1
  Mrv1652309042000362D          

  7  6  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005290

> <DATABASE_NAME>
CDB

> <SMILES>
NCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2

> <INCHI_KEY>
SZBGXBOFCGNPEU-UHFFFAOYSA-N

> <FORMULA>
C5H11NO

> <MOLECULAR_WEIGHT>
101.1469

> <EXACT_MASS>
101.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.735503413097618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminopentanal

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.335849203

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.61812245149715

> <JCHEM_PKA_STRONGEST_BASIC>
10.005111898443383

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
29.1334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminopentanal

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005290

> <GENERIC_NAME>
5-Aminopentanal

$$$$