Mrv0541 07091309092D
15 15 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 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 3 1 0 0 0 0
6 1 1 0 0 0 0
6 5 2 0 0 0 0
7 2 1 0 0 0 0
8 5 1 0 0 0 0
8 7 2 0 0 0 0
9 3 1 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
14 10 2 0 0 0 0
15 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0060951
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCC(=O)C1=CC(F)=C(F)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
> <INCHI_KEY>
GYDFFFKCUNUZEL-UHFFFAOYSA-N
> <FORMULA>
C10H8F2O3
> <MOLECULAR_WEIGHT>
214.1655
> <EXACT_MASS>
214.044150532
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
18.21284195492023
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-(3,4-difluorophenyl)-4-oxobutanoic acid
> <ALOGPS_LOGP>
1.37
> <JCHEM_LOGP>
1.6411599543333333
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.74066365049092
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3355255252814
> <JCHEM_PKA_STRONGEST_BASIC>
-7.468205926400451
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
47.78690000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4-difluorophenyl)-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$