Mrv0541 02231218552D          

  6  5  0  0  0  0            999 V2000
   -0.3562    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -0.2046    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  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000246

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

> <INCHI_KEY>
DZQLQEYLEYWJIB-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.71572746213239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanal

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.780417868

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828866437700317

> <JCHEM_PKA_STRONGEST_BASIC>
9.792866479907637

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
24.532400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ω-aminoaldehyde

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01080

> <GENERIC_NAME>
4-Aminobutyraldehyde

$$$$