Molecule

ID:33976

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₂
Molecular Mass
287.7011
Exact Mass
287.04615426
Charge
0
InChI
InChI=1S/C14H10ClN3O2/c1-9-6-11(15)2-4-13(9)17-14-5-3-12(18(19)20)7-10(14)8-16/h2-7,17H,1H3
InChIKey
BZXSIIKOFBAQID-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccc(cc1C)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2c(cc(cc2)Cl)C)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
16.915497
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.326718
LogD (pH = 7.4)
4.326718
Log P
4.326718
Molar Refractivity
77.4365
Polarizability
28.39997
Polar Surface Area
81.64
Rotatable Bonds
3
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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