10263
Mrv1652303202019012D
24 24 0 0 0 0 999 V2000
3.0790 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -1.0808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 0.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 0.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -0.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -0.7946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -0.0304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 0.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -1.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 -1.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM055742
> <DATABASE_NAME>
chemdb
> <SMILES>
[H]C1=C([H])C(=C(C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
> <INCHI_KEY>
UOHMMEJUHBCKEE-UHFFFAOYSA-N
> <FORMULA>
C10H14
> <MOLECULAR_WEIGHT>
134.2182
> <EXACT_MASS>
134.109550448
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.021252519109932
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,3,4-tetramethylbenzene
> <ALOGPS_LOGP>
4.07
> <JCHEM_LOGP>
4.026931373333333
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
46.2228
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetramethylbenzene
> <JCHEM_VEBER_RULE>
1
> <NAME>
1,2,3,4-tetramethylbenzene
$$$$