Mrv1652306031607002D          

 15 14  0  0  0  0            999 V2000
    2.6664    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.2539    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  4  0  0  0
 12  7  2  0  0  0  0
 12  8  1  4  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043526

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(Br)(CC)C(O)=NC(=O)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
SAZUGELZHZOXHB-UHFFFAOYSA-N

> <FORMULA>
C9H15BrN2O3

> <MOLECULAR_WEIGHT>
279.134

> <EXACT_MASS>
278.026605

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.083811219156335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-bromo-2-ethyl-1-hydroxybutylidene)-1-(1-hydroxyethylidene)urea

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.1177983493333334

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.654425308484452

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.451109873338753

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6225787557052005

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
58.909699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-bromo-2-ethyl-1-hydroxybutylidene)-1-(1-hydroxyethylidene)urea

> <JCHEM_VEBER_RULE>
0

> <NAME>
acecarbromal

> <CAS>
77-66-7

$$$$