Mrv1572004221604422D          

 14 13  0  0  0  0            999 V2000
   -3.0777    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018246

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CCNCC(O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H

> <INCHI_KEY>
KTNROWWHOBZQGK-UHFFFAOYSA-N

> <FORMULA>
C10H16ClNO2

> <MOLECULAR_WEIGHT>
217.69

> <EXACT_MASS>
217.0869565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.77684041818313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.23289200996352086

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.239329783146264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.104647437506527

> <JCHEM_PKA_STRONGEST_BASIC>
9.732244838342494

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
51.998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thomasin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Etilefrine hydrochloride

> <CAS>
534-87-2

$$$$