Mrv1572004191602362D          

 12 11  0  0  0  0            999 V2000
   -1.2341    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009197

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.COC1=C(O)C=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2.ClH/c1-11-8-4-6(5-9)2-3-7(8)10;/h2-4,10H,5,9H2,1H3;1H

> <INCHI_KEY>
PUDMGOSXPCMUJZ-UHFFFAOYSA-N

> <FORMULA>
C8H12ClNO2

> <MOLECULAR_WEIGHT>
189.64

> <EXACT_MASS>
189.0556563

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.164593314364577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(aminomethyl)-2-methoxyphenol hydrochloride

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
0.2353525977072943

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041367810794009

> <JCHEM_PKA_STRONGEST_BASIC>
9.105062822086406

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
42.9755

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillylamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Bromo-2-chloroethane

> <CAS>
107-04-0

> <SYNONYMS>
1-Chloro-2-bromoethane

$$$$