Molecule

ID:41643

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClN₄O₂
Molecular Mass
248.6253
Exact Mass
248.0101031
Charge
0
InChI
InChI=1S/C10H5ClN4O2/c11-6-2-1-3-7(4-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17)
InChIKey
LFHUMQNNLWKIIP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nn(c2cccc(c2)Cl)c(=O)[nH]c1=O
Isomeric Smiles
n1(nc(c(=O)[nH]c1=O)C#N)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
3.021051
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.028217541
LogD (pH = 7.4)
-0.13615733
Log P
1.8052168
Molar Refractivity
58.7649
Polarizability
21.965454
Polar Surface Area
85.56
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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