Molecule
ID:79171
General Information
Molecular Formula
C₁₄H₁₀ClN₃O₄
Molecular Mass
319.6999
Exact Mass
319.0359835
Charge
0
InChI
InChI=1S/C14H10ClN3O4/c15-12-7-6-10(18(21)22)8-11(12)14(20)17-16-13(19)9-4-2-1-3-5-9/h1-8H,(H,16,19)(H,17,20)
InChIKey
NZQOLFJKEMTMRB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NNC(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)NNC(=O)c1ccccc1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.534019
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6326396
LogD (pH = 7.4)
2.6326118
Log P
2.6326401
Molar Refractivity
80.8023
Polarizability
29.47829
Polar Surface Area
104.02
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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