Mrv0541 08221314152D          

 23 23  0  0  0  0            999 V2000
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   -1.2016   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6306   -1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0852    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0852    2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
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  9  6  2  0  0  0  0
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 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012486

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H

> <INCHI_KEY>
BQKADKWNRWCIJL-UHFFFAOYSA-N

> <FORMULA>
C18H24ClNO3

> <MOLECULAR_WEIGHT>
337.841

> <EXACT_MASS>
337.144471346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.817198476305386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.616255192047479

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.793444335484486

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.141794136413223

> <JCHEM_PKA_STRONGEST_BASIC>
9.27034282848593

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
88.3911

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dobutamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride

> <CAS>
49745-95-1

$$$$