Molecule

ID:68389

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₃
Molecular Mass
187.58044
Exact Mass
187.00362074
Charge
0
InChI
InChI=1S/C7H6ClNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,1H3,(H,10,11)
InChIKey
LXHHWKXYDKBINP-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(c1)C(=O)O)Cl
Isomeric Smiles
C(=O)(c1c(cnc(c1)OC)Cl)O
Calculated Properties
JChem
Acid pKa
3.4528215
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5830271
LogD (pH = 7.4)
-1.9349681
Log P
1.4539872
Molar Refractivity
42.7388
Polarizability
16.33982
Polar Surface Area
59.42
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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