Molecule

ID:31152

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃
Molecular Mass
217.64948
Exact Mass
217.05057093
Charge
0
InChI
InChI=1S/C9H11NO3.ClH/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8;/h2-3H,4-5,10H2,1H3;1H
InChIKey
RBELNQMLIJIGFN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)cc2c1OCO2.Cl
Isomeric Smiles
c12c(OCO2)cc(cc1OC)CN.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4035711
LogD (pH = 7.4)
-1.3327997
Log P
0.56457645
Molar Refractivity
46.7615
Polarizability
18.689398
Polar Surface Area
53.71
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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