Mrv1652306031606372D          

 17 17  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    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
    3.5724    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    4.2868    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  4  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043138

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(O)=NC(CC1=CC=CC=C1)C(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)

> <INCHI_KEY>
ZAZXPIZQYVPWAW-UHFFFAOYSA-N

> <FORMULA>
C12H16ClNO3

> <MOLECULAR_WEIGHT>
257.71

> <EXACT_MASS>
257.0818711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.44072233560397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-3-{[hydroxy(methoxy)methylidene]amino}-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.706272628333333

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75632591772289

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9088802259335345

> <JCHEM_PKA_STRONGEST_BASIC>
1.0919953264191784

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
66.1204

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-3-{[hydroxy(methoxy)methylidene]amino}-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl [(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate

> <CAS>
176972-62-6

$$$$