Mrv1652305271900272D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    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
M  END
> <DATABASE_ID>
CHEM003550

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC

> <INCHI_IDENTIFIER>
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3

> <INCHI_KEY>
ATUOYWHBWRKTHZ-UHFFFAOYSA-N

> <FORMULA>
C3H8

> <MOLECULAR_WEIGHT>
44.0956

> <EXACT_MASS>
44.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.342146753974816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.7974318976666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
15.605200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4590

> <NAME>
Propane

> <CAS>
74-98-6

> <SYNONYMS>
Alkanes, C3-4; E944; Hydrocarbons, C2-4, C3-rich; Hydrocarbons, C3; Hydrocarbons, C6-30; Hydrocarbons, C<10-linear; N-Propane; Substituted propane (generic)

> <TYPES>
Organic Compound; Fuel; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

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