Molecule

ID:22608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₂O
Molecular Mass
246.69224
Exact Mass
246.05599066
Charge
0
InChI
InChI=1S/C13H11ClN2O/c14-12-7-2-1-6-11(12)13(17)16-10-5-3-4-9(15)8-10/h1-8H,15H2,(H,16,17)
InChIKey
WMERABJBWHLIKQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)NC(=O)c1ccccc1Cl
Isomeric Smiles
C(=O)(c1c(Cl)cccc1)Nc1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
12.468395
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8338912
LogD (pH = 7.4)
2.8401651
Log P
2.8402493
Molar Refractivity
71.0967
Polarizability
25.957594
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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