Mrv1652306031608172D          

 18 19  0  0  1  0            999 V2000
    2.8579    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    5.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    5.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614    5.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    4.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    4.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    3.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17  2  1  0  0  0  0
 11 17  1  6  0  0  0
 11 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044480

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(OCC)N(CC2=CC=CC=C2)C(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-2-17-11-10(15)13-12(16)14(11)8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,13,15,16)/t11-/m1/s1

> <INCHI_KEY>
FUQZCDCFSMSNBP-LLVKDONJSA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.255

> <EXACT_MASS>
234.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.010705470094653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-1-benzyl-5-ethoxy-4-hydroxy-2,5-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.5766242909999995

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.304832832800276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.555735249601164

> <JCHEM_POLAR_SURFACE_AREA>
62.129999999999995

> <JCHEM_REFRACTIVITY>
61.575300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-1-benzyl-5-ethoxy-4-hydroxy-5H-imidazol-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-benzyl-5-ethoxyimidazolidine-2,4-dione

> <CAS>
65855-02-9

$$$$