Molecule
ID:122313
General Information
Molecular Formula
C₁₄H₁₀ClN₅O₄
Molecular Mass
347.7133
Exact Mass
347.04213151
Charge
0
InChI
InChI=1S/C14H10ClN5O4/c1-7(21)16-8-2-4-9(5-3-8)17-11-6-10(15)12-13(19-24-18-12)14(11)20(22)23/h2-6,17H,1H3,(H,16,21)
InChIKey
GYZSEDZGVKTOGS-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)Nc1cc(Cl)c2c(c1[N+](=O)[O-])non2
Isomeric Smiles
c12c(c(cc(c1non2)Cl)Nc1ccc(NC(=O)C)cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.140712
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.8449335
LogD (pH = 7.4)
3.8449335
Log P
3.8449335
Molar Refractivity
87.6135
Polarizability
32.48276
Polar Surface Area
125.87
Rotatable Bonds
4
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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