Molecule

ID:113863

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄S
Molecular Mass
201.19978
Exact Mass
201.00957871
Charge
0
InChI
InChI=1S/C7H7NO4S/c1-2-8-6(11)4(3-5(9)10)13-7(8)12/h3H,2H2,1H3,(H,9,10)/b4-3-
InChIKey
BLWUIWKYAWRDMW-ARJAWSKDSA-N
Canonic Smiles
CCN1C(=O)S/C(=C\C(=O)O)/C1=O
Isomeric Smiles
N1(C(=O)S/C(=C\C(=O)O)/C1=O)CC
Calculated Properties
JChem
Acid pKa
2.4372897
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6820905
LogD (pH = 7.4)
-3.2603025
Log P
0.2534424
Molar Refractivity
47.4134
Polarizability
17.738674
Polar Surface Area
74.68
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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