Molecule

ID:23398

General Information
Structure
Molecular Formula
C₁₃H₁₁ClN₂O
Molecular Mass
246.69224
Exact Mass
246.05599066
Charge
0
InChI
InChI=1S/C13H11ClN2O/c14-11-3-1-2-4-12(11)16-13(17)9-5-7-10(15)8-6-9/h1-8H,15H2,(H,16,17)
InChIKey
ZMSXIPRVNDRUAW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(Nc1c(Cl)cccc1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
11.332109
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8395996
LogD (pH = 7.4)
2.840241
Log P
2.8402493
Molar Refractivity
71.0967
Polarizability
25.951605
Polar Surface Area
55.12
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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