Molecule

ID:58370

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO
Molecular Mass
235.70936
Exact Mass
235.07639175
Charge
0
InChI
InChI=1S/C13H14ClNO/c1-9-12(14)6-3-7-13(9)15-10-4-2-5-11(16)8-10/h3,6-8,15H,2,4-5H2,1H3
InChIKey
VMWSQKYLZIZIKQ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC2=CC(=O)CCC2)cccc1Cl
Isomeric Smiles
C1CCC(=CC1=O)Nc1c(c(ccc1)Cl)C
Calculated Properties
JChem
Acid pKa
16.897305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2110312
LogD (pH = 7.4)
3.2110314
Log P
3.2110314
Molar Refractivity
69.2235
Polarizability
25.242334
Polar Surface Area
29.1
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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