Molecule

ID:79149

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄O₃
Molecular Mass
308.72032
Exact Mass
308.06761798
Charge
0
InChI
InChI=1S/C13H13ClN4O3/c1-20-8-4-3-5-9(21-2)12(8)13(19)18-17-11-7-6-10(14)15-16-11/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKey
LZFTZAIRPWEKPT-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1C(=O)NNc1ccc(nn1)Cl)OC
Isomeric Smiles
n1nc(ccc1NNC(=O)c1c(cccc1OC)OC)Cl
Calculated Properties
JChem
Acid pKa
11.887048
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8319776
LogD (pH = 7.4)
1.831971
Log P
1.8319837
Molar Refractivity
81.6294
Polarizability
29.199545
Polar Surface Area
85.37
Rotatable Bonds
5
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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