Molecule

ID:90129

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆ClNO₃
Molecular Mass
223.61254
Exact Mass
223.00362074
Charge
0
InChI
InChI=1S/C10H6ClNO3/c11-7-3-1-2-6(4-7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
InChIKey
UHZDXZWJFQEEFP-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1ocnc1C(=O)O
Isomeric Smiles
n1coc(c1C(=O)O)c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
3.9113498
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5350811
LogD (pH = 7.4)
-1.0778506
Log P
2.1298416
Molar Refractivity
53.4701
Polarizability
21.51083
Polar Surface Area
63.33
Rotatable Bonds
2
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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