Mrv1652309042000052D          

  7  6  0  0  0  0            999 V2000
    2.0479    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01566

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

> <INCHI_KEY>
OFOBLEOULBTSOW-UHFFFAOYSA-N

> <FORMULA>
C3H4O4

> <MOLECULAR_WEIGHT>
104.0615

> <EXACT_MASS>
104.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.127328970673815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedioic acid

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
18.9878

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01566

> <GENERIC_NAME>
Malonate

> <SYNONYMS>
alpha,Omega-dicarboxylic acid; Carboxyacetic acid; Dicarboxylate; Dicarboxylic acid; Dicarboxymethane; H2Malo; HOOC-CH2-COOH; Kyselina malonova; Malonate; Malonate dicarboxylic acid; Malonic acid, 1,3-(14)C2-labeled; Malonic acid, 2-(14)C-labeled; Malonic acid, diammonium salt; Malonic acid, dipotassium salt; Malonic acid, disodium salt; Malonic acid, disodium salt, 1-(14)C-labeled; Malonic acid, dithallium salt; Malonic acid, monocalcium salt; Malonic acid, monosodium salt; Malonic acid, potassium salt; Malonic acid, sodium salt; Metahnedicarboxylic acid; Methanedicarbonic acid; Methanedicarboxylic acid; Propanedioate; Propanedioic acid; Propanedioic acid dithallium salt; Propanediolic acid; Thallium malonate; Thallous malonate

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