Molecule

ID:53496

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO
Molecular Mass
173.63998
Exact Mass
173.06074169
Charge
0
InChI
InChI=1S/C8H11NO.ClH/c1-6-5-7(10-2)3-4-8(6)9;/h3-5H,9H2,1-2H3;1H
InChIKey
YTMCAZORUSVXCW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)N.Cl
Isomeric Smiles
c1(c(ccc(c1)OC)N)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3818203
LogD (pH = 7.4)
1.4983593
Log P
1.50007
Molar Refractivity
42.2628
Polarizability
15.750857
Polar Surface Area
35.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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