7450
Mrv1652304062013012D
30 30 0 0 0 0 999 V2000
3.7935 1.4438 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
3.7935 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 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
4.5080 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 1.9553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -1.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 1.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 2.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 2.2992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 2.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 1.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 -1.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.3678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -1.8563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9058 -0.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -1.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 15 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB111646
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
> <INCHI_KEY>
UNEATYXSUBPPKP-UHFFFAOYSA-N
> <FORMULA>
C12H18
> <MOLECULAR_WEIGHT>
162.2713
> <EXACT_MASS>
162.140850576
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
20.700556203839618
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,3-bis(propan-2-yl)benzene
> <ALOGPS_LOGP>
4.71
> <JCHEM_LOGP>
4.463264117333334
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
54.4396
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.34e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-diisopropylbenzene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB111646
> <GENERIC_NAME>
1,3-Diisopropylbenzene
$$$$