Mrv1652306031608242D          

 19 19  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    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    2.0625    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  4  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044597

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1=CC(=CC=C1)C(C)(C)NC(O)=NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c1-11(2)12-6-5-7-13(10-12)15(3,4)17-14(19)16-8-9-18/h5-7,10,18H,1,8-9H2,2-4H3,(H2,16,17,19)

> <INCHI_KEY>
KAODWGNGVLOIAS-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.353

> <EXACT_MASS>
262.168127956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.9678108669541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}ethane-1-carbamimidic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.1369154833611033

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.869195158756643

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5921492348118926

> <JCHEM_PKA_STRONGEST_BASIC>
14.701178284957818

> <JCHEM_POLAR_SURFACE_AREA>
64.85000000000001

> <JCHEM_REFRACTIVITY>
77.38790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}ethanecarbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(2-hydroxyethyl)-N'-{1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl}urea

> <CAS>
1072896-13-9

$$$$