Molecule

ID:70640

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c10-6-7-2-1-3-8-9(7)12-5-4-11-8;/h1-3H,4-6,10H2;1H
InChIKey
DWHMQJTVRVLJNL-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc2c1OCCO2.Cl
Isomeric Smiles
C(N)c1c2c(OCCO2)ccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2650466
LogD (pH = 7.4)
-0.8861223
Log P
0.6121468
Molar Refractivity
45.4888
Polarizability
17.997736
Polar Surface Area
44.48
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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