Molecule
ID:34996
General Information
Molecular Formula
C₆H₃NO₂S
Molecular Mass
153.15852
Exact Mass
152.98844934
Charge
0
InChI
InChI=1S/C6H3NO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,(H,8,9)
InChIKey
KAPWVQLXFIZKGS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(s1)C(=O)O
Isomeric Smiles
c1(sc(C#N)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3157706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.63563293
LogD (pH = 7.4)
-1.8904669
Log P
1.5322458
Molar Refractivity
35.7098
Polarizability
13.305476
Polar Surface Area
61.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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