Mrv1572004191601172D          

  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  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004304

> <DATABASE_NAME>
chemdb

> <SMILES>
O=CC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2

> <INCHI_KEY>
IWYRWIUNAVNFPE-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.063

> <EXACT_MASS>
72.021129369

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.352707176060801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxirane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.5156521646666667

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.46165831977031

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2322125344524615

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
15.947999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxirane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Glycidylaldehyde

> <CAS>
765-34-4

> <SYNONYMS>
Glycidaldehyde

$$$$