Mrv0541 02231219062D          

 11 11  0  0  0  0            999 V2000
    0.3266    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954    1.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006185

> <DATABASE_NAME>
M2MDB

> <SMILES>
CNCC(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3

> <INCHI_KEY>
ZCTYHONEGJTYQV-UHFFFAOYSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.258363129922493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylamino)-1-phenylethan-1-ol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.9012597036666667

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.121327899503143

> <JCHEM_PKA_STRONGEST_BASIC>
9.434562222633247

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
45.268499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halostachine

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB24068

> <GENERIC_NAME>
N-Methylphenylethanolamine

$$$$