Molecule

ID:55697

General Information
Structure
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c1-7-5-9(11-2)4-3-8(7)6-10;/h3-5H,6,10H2,1-2H3;1H
InChIKey
MUURKDJIYMPVSS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)CN.Cl
Isomeric Smiles
c1cc(cc(c1CN)C)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5346888
LogD (pH = 7.4)
-0.608132
Log P
1.4547644
Molar Refractivity
46.0358
Polarizability
17.987398
Polar Surface Area
35.25
Rotatable Bonds
2
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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