Mrv1652303262019492D          

  5  4  0  0  1  0            999 V2000
    0.8931    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01405

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
DNIAPMSPPWPWGF-UHFFFAOYSA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240094317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanediol

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01405

> <GENERIC_NAME>
propylene glycol

> <SYNONYMS>
-Propylene glycol; (9Z)-Octadecenoic acid; (RS)-1,2-Propanediol; (Z)-Octadec-9-enoic acid; &alpha; 1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propandiol; 1,2-Propanediol; 1,2-propanediol (propylene glycol); 1,2-Propylene glycol; 1,2-Propylenglykol; 18:1 n-9; 18:1Delta9cis; 2-Hydroxypropanol; 2,3-Propanediol; a-Propylene glycol; Aliphatic alcohol; alpha-Propylene glycol; C18:1 n-9; Chilisa FE; cis-9-octadecenoic acid; cis-Delta(9)-octadecenoic acid; cis-oleic acid; DL-1,2-Propanediol; dl-Propylene glycol; Dowfrost; glycol; Ilexan P; Inhibited 1,2-propylene glycol; Isopropylene glycol; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; Octadec-9-enoic acid; Oelsaeure; Oleic acid; Prolugen; Propane-1,2-diol; Propanediol; propylene glycol (1,2-propanediol); Propylene glycol usp; propylenglycol; R-(-)-1,2-propanediol; Sentry Propylene Glycol; Sirlene; Solar Winter Ban; Solargard P; Trimethyl glycol

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