Molecule

ID:55905

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClN₃O
Molecular Mass
297.73898
Exact Mass
297.0668897
Charge
0
InChI
InChI=1S/C16H12ClN3O/c17-11-5-3-6-12(9-11)19-16(21)13-8-10-4-1-2-7-14(10)20-15(13)18/h1-9H,(H2,18,20)(H,19,21)
InChIKey
BGMFRTKBPBZPBN-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)NC(=O)c1cc2ccccc2nc1N
Isomeric Smiles
c1(C(=O)Nc2cc(Cl)ccc2)c(nc2c(c1)cccc2)N
Calculated Properties
JChem
Acid pKa
11.186008
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.163556
LogD (pH = 7.4)
4.2412033
Log P
4.2423615
Molar Refractivity
85.3315
Polarizability
32.553986
Polar Surface Area
68.01
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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