15653
Mrv0541 12191221502D
24 24 0 0 0 0 999 V2000
3.0790 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 1.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 0.9424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 -1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0493 1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 1.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 0.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -0.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -1.8867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -1.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -1.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 5 2 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 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>
HMDB0059890
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3
> <INCHI_KEY>
AXIUBBVSOWPLDA-UHFFFAOYSA-N
> <FORMULA>
C10H14
> <MOLECULAR_WEIGHT>
134.2182
> <EXACT_MASS>
134.109550448
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
17.02858588759903
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethyl-1,4-dimethylbenzene
> <ALOGPS_LOGP>
4.35
> <JCHEM_LOGP>
3.958078649
> <ALOGPS_LOGS>
-3.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
45.782599999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,4-dimethylbenzene
> <JCHEM_VEBER_RULE>
1
$$$$