Mrv1652311182123022D
11 11 0 0 1 0 999 V2000
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1198 1.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0157 1.7274 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 3.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 2.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 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
5 1 1 0 0 0 0
6 2 1 0 0 0 0
6 3 1 1 0 0 0
6 7 1 6 0 0 0
8 4 2 0 0 0 0
9 4 1 0 0 0 0
10 5 2 0 0 0 0
11 5 1 0 0 0 0
11 6 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032854
> <DATABASE_NAME>
MIME
> <SMILES>
OC(=O)C[C@]1(Cl)OC(=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1
> <INCHI_KEY>
WGZZDRVKIXVYEI-ZCFIWIBFSA-N
> <FORMULA>
C6H5ClO4
> <MOLECULAR_WEIGHT>
176.55
> <EXACT_MASS>
175.9876363
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
14.273313479029671
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2R)-2-chloro-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
1.315452692
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5185753614238933
> <JCHEM_PKA_STRONGEST_BASIC>
-6.871036754005882
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
36.706500000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$