Molecule

ID:81701

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c1-5-3-13-7(8(11)12-2)6(5)9-4-10/h3-4H,1-2H3,(H,9,10)
InChIKey
PWSUQEJRFKOGJV-UHFFFAOYSA-N
Canonic Smiles
O=CNc1c(C)csc1C(=O)OC
Isomeric Smiles
s1c(c(c(c1)C)NC=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
12.195995
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.242037
LogD (pH = 7.4)
2.2420306
Log P
2.2420373
Molar Refractivity
50.3869
Polarizability
18.338102
Polar Surface Area
55.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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