Molecule

ID:54804

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO
Molecular Mass
173.63998
Exact Mass
173.06074169
Charge
0
InChI
InChI=1S/C8H11NO.ClH/c1-3-7-8(10)5-4-6(2)9-7;/h4-5,10H,3H2,1-2H3;1H
InChIKey
KZUIXWYHQJZUOK-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(C)ccc1O.Cl
Isomeric Smiles
c1c(nc(c(c1)O)CC)C.Cl
Calculated Properties
JChem
Acid pKa
10.04776
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4303791
LogD (pH = 7.4)
1.3637275
Log P
1.4152843
Molar Refractivity
39.6919
Polarizability
15.403638
Polar Surface Area
33.12
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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