Molecule

ID:42619

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)
InChIKey
XGCSHAYMNOFFNA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)nccc2
Isomeric Smiles
c1(sc2c(c1)cccn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.334497
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.36950138
LogD (pH = 7.4)
-1.6314683
Log P
1.6605712
Molar Refractivity
44.2341
Polarizability
17.320608
Polar Surface Area
50.19
Rotatable Bonds
1
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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