Molecule

ID:84561

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₄O
Molecular Mass
248.66836
Exact Mass
248.04648861
Charge
0
InChI
InChI=1S/C11H9ClN4O/c12-9-6-7-10(14-13-9)15-16-11(17)8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)
InChIKey
UMCXKZPSQMSKAU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)NNC(=O)c1ccccc1
Isomeric Smiles
n1c(ccc(n1)Cl)NNC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.222393
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1473196
LogD (pH = 7.4)
2.1472683
Log P
2.1473262
Molar Refractivity
68.703
Polarizability
24.094646
Polar Surface Area
66.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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