Molecule

ID:55188

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c1-10-5-7-2-3-8-9(4-7)12-6-11-8;/h2-4,10H,5-6H2,1H3;1H
InChIKey
KBQQSMNMBJRWCS-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc2c(c1)OCO2.Cl
Isomeric Smiles
c1cc(cc2c1OCO2)CNC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0020435
LogD (pH = 7.4)
-0.8309633
Log P
1.1548281
Molar Refractivity
45.0729
Polarizability
17.99485
Polar Surface Area
30.49
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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