Molecule

ID:27631

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃S
Molecular Mass
197.21108
Exact Mass
197.01466409
Charge
0
InChI
InChI=1S/C8H7NO3S/c1-5-3-6(8(11)12-2)7(13-5)9-4-10/h3H,1-2H3
InChIKey
XIPRWOYTEWWUIZ-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1sc(cc1C(=O)OC)C
Isomeric Smiles
c1(c(sc(c1)C)N=C=O)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4785771
LogD (pH = 7.4)
2.4785771
Log P
2.4785771
Molar Refractivity
48.4773
Polarizability
17.655611
Polar Surface Area
55.73
Rotatable Bonds
3
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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