14092
  Mrv0541 12191221342D          

 24 24  0  0  0  0            999 V2000
    3.0789    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.2992    0.0000 H   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
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009222

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3

> <INCHI_KEY>
QUEBYVKXYIKVSO-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10630467634153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-propylbenzene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.8892259246666665

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-propylbenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Methyl-3-propylbenzene

> <CAS>
1074-43-7

$$$$