Mrv2104 03242209262D          

  4  3  0  0  1  0            999 V2000
   -3.9062    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.7270    0.0000 C   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
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002108

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3

> <INCHI_KEY>
NNPPMTNAJDCUHE-UHFFFAOYSA-N

> <FORMULA>
C4H10

> <MOLECULAR_WEIGHT>
58.124

> <EXACT_MASS>
58.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.184882226986755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.084450994

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.1538

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutane

> <JCHEM_VEBER_RULE>
1

$$$$