Mrv1652306031609272D          

 14 14  0  0  0  0            999 V2000
    5.6669    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015319

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)OCCN1CCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-7(2)8(12)14-6-5-11-4-3-10-9(11)13/h1,3-6H2,2H3,(H,10,13)

> <INCHI_KEY>
PFPUZMSQZJFLBK-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O3

> <MOLECULAR_WEIGHT>
198.222

> <EXACT_MASS>
198.100442319

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.554277038959775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxy-4,5-dihydro-1H-imidazol-1-yl)ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.40405264803074287

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8888203924128364

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000000236652

> <JCHEM_POLAR_SURFACE_AREA>
62.13000000000001

> <JCHEM_REFRACTIVITY>
51.232000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4,5-dihydroimidazol-1-yl)ethyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propenoic acid, 2-methyl-, 2-(2-oxo-1-imidazolidinyl)ethyl ester

> <CAS>
86261-90-7

> <SYNONYMS>
2-(2-oxoimidazolidin-1-yl)ethyl methacrylate

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