Molecule

ID:43884

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄S
Molecular Mass
189.18908
Exact Mass
189.00957871
Charge
0
InChI
InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h1,4,7H,2H2,(H,8,9)(H,10,11)
InChIKey
PKFNRZOFABOFSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC=C(N1)C(=O)O
Isomeric Smiles
C1(=CSCC(N1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.470155
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.9121602
LogD (pH = 7.4)
-7.057914
Log P
-0.69817555
Molar Refractivity
42.6041
Polarizability
16.261354
Polar Surface Area
86.63
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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