Mrv1652309102123582D
15 15 0 0 0 0 999 V2000
1.4289 0.8250 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
0.7145 -0.4125 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
0.0000 0.8250 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
0.7145 2.0625 0.0000 F 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 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 -1.1270 0.0000 F 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
3 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0244849
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CC1=C(C=C(F)C=C1)C(F)(F)F
> <INCHI_IDENTIFIER>
InChI=1S/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
> <INCHI_KEY>
BMUFUJMVNODTAD-UHFFFAOYSA-N
> <FORMULA>
C9H6F4O2
> <MOLECULAR_WEIGHT>
222.139
> <EXACT_MASS>
222.030392085
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
16.20034775946706
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
2.631544523333333
> <ALOGPS_LOGS>
-2.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2876523876795
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
43.5557
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[4-fluoro-2-(trifluoromethyl)phenyl]acetic acid
> <JCHEM_VEBER_RULE>
1
$$$$