Mrv1652306031606102D          

 16 16  0  0  0  0            999 V2000
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042772

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1(CC(Br)=C)C(O)=NC(=O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
KTGWBBOJAGDSHN-UHFFFAOYSA-N

> <FORMULA>
C10H13BrN2O3

> <MOLECULAR_WEIGHT>
289.129

> <EXACT_MASS>
288.010955

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.324385741857444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-bromoprop-2-en-1-yl)-4,6-dihydroxy-5-(propan-2-yl)-2,5-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.1252597919999996

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5908388961732607

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8835173133152479

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757741954785301

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
61.7776

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propallylonal

> <JCHEM_VEBER_RULE>
0

> <NAME>
propallylonal

> <CAS>
545-93-7

$$$$