Molecule
ID:121482
General Information
Molecular Formula
C₁₃H₈ClNO₅
Molecular Mass
293.65932
Exact Mass
293.00910004
Charge
0
InChI
InChI=1S/C13H8ClNO5/c14-10-4-1-8(7-11(10)15(18)19)12-5-2-9(20-12)3-6-13(16)17/h1-7H,(H,16,17)/b6-3+
InChIKey
YSMUPSUGFXEWBE-ZZXKWVIFSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(c2oc(cc2)/C=C/C(=O)O)ccc1Cl)[O-]
Calculated Properties
JChem
Acid pKa
3.1736765
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0056069
LogD (pH = 7.4)
-0.14237091
Log P
3.3075883
Molar Refractivity
72.594
Polarizability
27.85047
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
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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