Molecule

ID:28661

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₄S
Molecular Mass
203.21566
Exact Mass
203.02522877
Charge
0
InChI
InChI=1S/C7H9NO4S/c1-11-6(9)3-5(8-4-13)7(10)12-2/h5H,3H2,1-2H3
InChIKey
NWHDEBYHAZNXDQ-UHFFFAOYSA-N
Canonic Smiles
S=C=NC(C(=O)OC)CC(=O)OC
Isomeric Smiles
C(C(C(=O)OC)N=C=S)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7663738
LogD (pH = 7.4)
0.7663738
Log P
0.7663738
Molar Refractivity
47.4812
Polarizability
19.123571
Polar Surface Area
64.96
Rotatable Bonds
6
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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