Molecule

ID:11265

General Information
Structure
Molecular Formula
C₉H₁₁NO₃S
Molecular Mass
213.25354
Exact Mass
213.04596422
Charge
0
InChI
InChI=1S/C9H11NO3S/c1-4-5(2)14-8(10-6(3)11)7(4)9(12)13/h1-3H3,(H,10,11)(H,12,13)
InChIKey
INDWVNOSVBJHGZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1sc(c(c1C(=O)O)C)C
Isomeric Smiles
c1(c(c(sc1C)NC(=O)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5500727
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6807724
LogD (pH = 7.4)
-0.7355952
Log P
2.6242592
Molar Refractivity
54.5404
Polarizability
19.850927
Polar Surface Area
66.4
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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