Molecule

ID:27311

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄ClN₃O
Molecular Mass
311.76556
Exact Mass
311.08253976
Charge
0
InChI
InChI=1S/C17H14ClN3O/c1-10-3-2-4-13-14(17(22)21-19)9-15(20-16(10)13)11-5-7-12(18)8-6-11/h2-9H,19H2,1H3,(H,21,22)
InChIKey
LLSUZNKOPSQNHF-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2C)c1ccc(cc1)Cl
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)Cl)C(=O)NN)cccc2C
Calculated Properties
JChem
Acid pKa
14.894624
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.834666
LogD (pH = 7.4)
3.835595
Log P
3.8356068
Molar Refractivity
88.152
Polarizability
35.814938
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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