Molecule

ID:71108

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O
Molecular Mass
271.7017
Exact Mass
271.05123964
Charge
0
InChI
InChI=1S/C14H10ClN3O/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-10-4-2-9(16)3-5-10/h1-7H,16H2,(H,17,18,19)
InChIKey
UCAKFJMOJORULQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(Cl)cc2
Isomeric Smiles
N1C(=O)/C(=N\c2ccc(cc2)N)/c2cc(ccc12)Cl
Calculated Properties
JChem
Acid pKa
10.0387335
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8863177
LogD (pH = 7.4)
2.8874476
Log P
2.8884208
Molar Refractivity
78.7258
Polarizability
27.772083
Polar Surface Area
67.48
Rotatable Bonds
1
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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