Molecule

ID:24040

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c11-9(12)3-1-2-8-4-6-10-7-5-8;/h4-7H,1-3H2,(H,11,12);1H
InChIKey
CYCQBYSNONAYRO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccncc1.Cl
Isomeric Smiles
C(=O)(O)CCCc1ccncc1.Cl
Calculated Properties
JChem
Acid pKa
4.072712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.052502885
LogD (pH = 7.4)
-1.6801645
Log P
0.23625462
Molar Refractivity
44.4107
Polarizability
17.311892
Polar Surface Area
50.19
Rotatable Bonds
4
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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