Mrv2104 05262314452D
14 14 0 0 0 0 999 V2000
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 1 0 0 0 0
9 1 1 0 0 0 0
9 3 2 0 0 0 0
9 4 1 0 0 0 0
10 2 1 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
11 10 1 0 0 0 0
12 8 1 0 0 0 0
13 12 2 0 0 0 0
14 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337748
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC(O)=O)C1=CC=C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)
> <INCHI_KEY>
WSXBHPNNXXHZAP-UHFFFAOYNA-N
> <FORMULA>
C12H16O2
> <MOLECULAR_WEIGHT>
192.258
> <EXACT_MASS>
192.115029755
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
21.916583075633717
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(4-methylphenyl)pentanoic acid
> <JCHEM_LOGP>
3.3005719209999995
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955756476727957
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
56.1574
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methylphenyl)pentanoic acid
> <JCHEM_VEBER_RULE>
1
$$$$