Molecule

ID:82502

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₄S₃
Molecular Mass
295.39882
Exact Mass
295.0006709
Charge
0
InChI
InChI=1S/C9H13NO4S3/c1-4(2)17(13,14)7-5(10)6(8(11)12)16-9(7)15-3/h4H,10H2,1-3H3,(H,11,12)
InChIKey
CBSGDFVNKZTRRJ-UHFFFAOYSA-N
Canonic Smiles
CSc1sc(c(c1S(=O)(=O)C(C)C)N)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(sc(c1N)C(=O)O)SC)C(C)C
Calculated Properties
JChem
Acid pKa
4.047414
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.6130503
LogD (pH = 7.4)
-1.054179
Log P
2.0770671
Molar Refractivity
69.8283
Polarizability
27.2164
Polar Surface Area
97.46
Rotatable Bonds
4
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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