Molecule

ID:22653

General Information
Structure
Molecular Formula
C₁₃H₁₁ClN₂O
Molecular Mass
246.69224
Exact Mass
246.05599066
Charge
0
InChI
InChI=1S/C13H11ClN2O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,15H2,(H,16,17)
InChIKey
CYSQNIFSCOEHDN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)NC(=O)c1ccc(cc1)Cl
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
12.630452
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8313546
LogD (pH = 7.4)
2.8401337
Log P
2.8402493
Molar Refractivity
71.0967
Polarizability
25.942722
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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