Molecule

ID:12216

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-3-7(5-8)6-10;/h2-5H,6,10H2,1H3;1H
InChIKey
UOWRPTFJISFGPI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)CN.Cl
Isomeric Smiles
c1cc(cc(c1)C(=O)OC)CN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8540184
LogD (pH = 7.4)
-0.7234954
Log P
1.1024913
Molar Refractivity
46.5567
Polarizability
18.108229
Polar Surface Area
52.32
Rotatable Bonds
3
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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