Molecule
ID:82125
General Information
Molecular Formula
C₁₃H₈ClNO₅
Molecular Mass
293.65932
Exact Mass
293.00910004
Charge
0
InChI
InChI=1S/C13H8ClNO5/c14-8-1-4-10(11(7-8)15(18)19)12-5-2-9(20-12)3-6-13(16)17/h1-7H,(H,16,17)
InChIKey
WQADAPOGGCODCY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(o1)c1ccc(cc1[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)Cl)c1ccc(o1)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.2842839
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.109829
LogD (pH = 7.4)
-0.12179398
Log P
3.3075883
Molar Refractivity
72.594
Polarizability
27.8295
Polar Surface Area
96.26
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
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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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