Molecule

ID:101967

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClNO₅
Molecular Mass
293.65932
Exact Mass
293.00910004
Charge
0
InChI
InChI=1S/C13H8ClNO5/c14-9-2-4-10(5-3-9)20-12-6-1-8(13(16)17)7-11(12)15(18)19/h1-7H,(H,16,17)
InChIKey
BQTVDXUJNBTHPV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])cc(C(=O)O)ccc1Oc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.9458282
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.113589
LogD (pH = 7.4)
0.48583227
Log P
3.6751447
Molar Refractivity
71.6845
Polarizability
26.840153
Polar Surface Area
92.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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