Mrv1572004221604212D          

  8  7  0  0  0  0            999 V2000
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017919

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)

> <INCHI_KEY>
JLEHSYHLHLHPAL-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O

> <MOLECULAR_WEIGHT>
116.164

> <EXACT_MASS>
116.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.68064699267329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butylcarbamimidic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.8004204163049197

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.21301463197326598

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000001347166

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
42.7815

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1,1-Dimethylethyl)urea

> <CAS>
1118-12-3

> <SYNONYMS>
tert-butylurea

$$$$