Molecule

ID:86683

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂N₅O₂
Molecular Mass
326.13816
Exact Mass
325.01332991
Charge
0
InChI
InChI=1S/C12H9Cl2N5O2/c1-6-4-8(17-12(14)16-6)11(21)19-18-10(20)7-2-3-9(13)15-5-7/h2-5H,1H3,(H,18,20)(H,19,21)
InChIKey
CZKZKHQZFCNXMZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)C(=O)NNC(=O)c1cc(C)nc(n1)Cl
Isomeric Smiles
n1c(nc(cc1C(=O)NNC(=O)c1ccc(nc1)Cl)C)Cl
Calculated Properties
JChem
Acid pKa
11.270432
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1974199
LogD (pH = 7.4)
1.1973692
Log P
1.1974211
Molar Refractivity
78.7644
Polarizability
28.83526
Polar Surface Area
96.87
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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