Hydantoin, 5-(4-hydroxybutyl)-
  Mrv1652305062021442D          

 12 12  0  0  0  0            999 V2000
    2.0288   -0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    0.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -0.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.8925    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109733

> <DATABASE_NAME>
bmdb

> <SMILES>
OCCCCC1NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)

> <INCHI_KEY>
SQKDMDCPJJTKKB-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O3

> <MOLECULAR_WEIGHT>
172.1818

> <EXACT_MASS>
172.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.189913555726434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-hydroxybutyl)imidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.9064751170000002

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.591799396624925

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.939986674549829

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922773426630442

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
41.194700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-hydroxybutyl)imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109733

> <GENERIC_NAME>
Hydantoin, 5-(4-hydroxybutyl)-1

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