Mrv2104 05262306302D
13 13 0 0 0 0 999 V2000
1.4289 2.4750 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
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 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
2.8579 2.4750 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
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
10 8 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
12 9 1 0 0 0 0
13 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335943
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CC(O)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
> <INCHI_KEY>
IUADYGVMSDKSMB-UHFFFAOYNA-N
> <FORMULA>
C12H18O
> <MOLECULAR_WEIGHT>
178.275
> <EXACT_MASS>
178.1357652
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
21.579390063191653
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyl-1-phenylpentan-2-ol
> <JCHEM_LOGP>
3.1652424346666654
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145116092927195
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7353262209536444
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
55.721300000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
α-isobutylphenethyl alcohol
> <JCHEM_VEBER_RULE>
1
$$$$