Mrv1652306031606012D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
CHEM042619

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC[CH2-]

> <INCHI_IDENTIFIER>
InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3/q-1

> <INCHI_KEY>
RFPQEXNUIMCZDQ-UHFFFAOYSA-N

> <FORMULA>
C4H9

> <MOLECULAR_WEIGHT>
57.117

> <EXACT_MASS>
57.07097387

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
7.9910330477349065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-1-ide

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.242000562666666

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
19.114

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butan-1-ide

> <JCHEM_VEBER_RULE>
1

> <NAME>
butan-1-ide

$$$$