Molecule

ID:77619

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₄O₃
Molecular Mass
304.68856
Exact Mass
304.03631785
Charge
0
InChI
InChI=1S/C13H9ClN4O3/c14-9-6-10(15-7-8-4-2-1-3-5-8)13(18(19)20)12-11(9)16-21-17-12/h1-6,15H,7H2
InChIKey
WOIINWLFYFXRET-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCc2ccccc2)cc(c2c1non2)Cl
Isomeric Smiles
o1nc2c(n1)c(c(NCc1ccccc1)cc2Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.517284
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.7145486
LogD (pH = 7.4)
3.7145455
Log P
3.7145486
Molar Refractivity
79.0707
Polarizability
29.377293
Polar Surface Area
96.77
Rotatable Bonds
4
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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