Molecule

ID:53644

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₂S
Molecular Mass
179.1958
Exact Mass
179.00409941
Charge
0
InChI
InChI=1S/C8H5NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3-
InChIKey
ABIFLEDEUPEDJT-CLTKARDFSA-N
Canonic Smiles
N#C/C(=C/c1cscc1)/C(=O)O
Isomeric Smiles
C(=C\c1cscc1)(\C(=O)O)/C#N
Calculated Properties
JChem
Acid pKa
2.3932965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2394773
LogD (pH = 7.4)
-1.7868483
Log P
1.7283869
Molar Refractivity
45.2193
Polarizability
16.605198
Polar Surface Area
61.09
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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