Molecule

ID:116626

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClN₅O
Molecular Mass
247.64054
Exact Mass
247.02608752
Charge
0
InChI
InChI=1S/C10H6ClN5O/c11-6-2-1-3-7(4-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
InChIKey
FIOZTKAYJCPGIW-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12n(nnc1c(=O)[nH]cn2)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
8.540514
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5085201
LogD (pH = 7.4)
1.4820997
Log P
1.5088705
Molar Refractivity
63.3042
Polarizability
23.14316
Polar Surface Area
72.17
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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