Mrv0541 05061309542D
15 15 0 0 0 0 999 V2000
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
11 8 2 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 3 1 0 0 0 0
13 4 1 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338238
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C(=O)OC(C)(C)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3
> <INCHI_KEY>
LQOHUFIIIKBPQC-UHFFFAOYSA-N
> <FORMULA>
C13H18O2
> <MOLECULAR_WEIGHT>
206.2808
> <EXACT_MASS>
206.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
23.358831707421004
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-phenylpropan-2-yl 2-methylpropanoate
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
3.5876952773333333
> <ALOGPS_LOGS>
-3.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.093948196620137
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
60.28380000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.17e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-phenylpropan-2-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
1
$$$$