Molecule

ID:42218

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₃S
Molecular Mass
269.70412
Exact Mass
268.9913418
Charge
0
InChI
InChI=1S/C11H8ClNO3S/c12-11-13-5-7(17-11)6-16-9-4-2-1-3-8(9)10(14)15/h1-5H,6H2,(H,14,15)
InChIKey
ZPDAGJCCVJCZJT-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(s1)COc1ccccc1C(=O)O
Isomeric Smiles
c1(ncc(s1)COc1c(C(=O)O)cccc1)Cl
Calculated Properties
JChem
Acid pKa
3.7091608
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.11277
LogD (pH = 7.4)
-0.3989451
Log P
2.902877
Molar Refractivity
64.4084
Polarizability
24.660664
Polar Surface Area
59.42
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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