Molecule
ID:82789
General Information
Molecular Formula
C₁₃H₉ClN₄O₃
Molecular Mass
304.68856
Exact Mass
304.03631785
Charge
0
InChI
InChI=1S/C13H9ClN4O3/c14-8-1-3-9(4-2-8)15-13(19)16-10-5-6-12-11(7-10)17-21-18(12)20/h1-7H,(H2,15,16,19)
InChIKey
RROGFXMRQACMJH-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)Nc1ccc2c(c1)no[n+]2[O-]
Isomeric Smiles
[n+]1(c2c(no1)cc(cc2)NC(=O)Nc1ccc(cc1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.275944
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0584993
LogD (pH = 7.4)
3.0584435
Log P
3.0585
Molar Refractivity
100.2348
Polarizability
29.141832
Polar Surface Area
92.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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