Molecule

ID:86684

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₅O₂
Molecular Mass
305.71968
Exact Mass
305.06795233
Charge
0
InChI
InChI=1S/C13H12ClN5O2/c1-8-7-10(17-12(14)15-8)11(20)18-19-13(21)16-9-5-3-2-4-6-9/h2-7H,1H3,(H,18,20)(H2,16,19,21)
InChIKey
JCDSHURPWKQQAM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)NNC(=O)c1cc(C)nc(n1)Cl
Isomeric Smiles
n1c(nc(cc1C(=O)NNC(=O)Nc1ccccc1)C)Cl
Calculated Properties
JChem
Acid pKa
11.216769
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6443955
LogD (pH = 7.4)
1.6443374
Log P
1.6443962
Molar Refractivity
79.5165
Polarizability
29.013119
Polar Surface Area
96.01
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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