Molecule

ID:116654

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₅O
Molecular Mass
261.66712
Exact Mass
261.04173758
Charge
0
InChI
InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
InChIKey
MMKXSLFUSPXJDM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12c(nnn1Cc1ccc(Cl)cc1)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.563239
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5750526
LogD (pH = 7.4)
1.5499296
Log P
1.5753851
Molar Refractivity
78.4585
Polarizability
24.255503
Polar Surface Area
72.17
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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