Mrv0541 08291401542D          

  5  5  0  0  0  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4224

> <DATABASE_NAME>
t3db

> <SMILES>
OCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2

> <INCHI_KEY>
CTKINSOISVBQLD-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.227893238248548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxiran-2-ylmethanol

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-0.6773104503333333

> <ALOGPS_LOGS>
1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.602877456783332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9725014004029697

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
17.006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-glycidol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4224

> <NAME>
Glycidol

> <CAS>
556-52-5

> <SYNONYMS>
(RS)-3-hydroxy-1,2-epoxypropane; 2,3-Epoxy-1-propanol; 3-Hydroxy-1,2-epoxypropane; 3-Hydroxypropylene oxide; Oxiranemethanol

> <TYPES>
Organic Compound; Ether; Lachrymator; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

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