Molecule

ID:9425

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO
Molecular Mass
173.63998
Exact Mass
173.06074169
Charge
0
InChI
InChI=1S/C8H11NO.ClH/c9-5-4-7-2-1-3-8(10)6-7;/h1-3,6,10H,4-5,9H2;1H
InChIKey
GTIWCKXKQGMMQZ-UHFFFAOYSA-N
Canonic Smiles
NCCc1cccc(c1)O.Cl
Isomeric Smiles
c1cc(cc(c1)CCN)O.Cl
Calculated Properties
JChem
Acid pKa
10.269896
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9230882
LogD (pH = 7.4)
-1.1816224
Log P
0.6382834
Molar Refractivity
41.2673
Polarizability
16.070765
Polar Surface Area
46.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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