Molecule

ID:30641

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₃S₂
Molecular Mass
257.32924
Exact Mass
257.01803522
Charge
0
InChI
InChI=1S/C10H11NO3S2/c1-6(12)11-7(10(13)14)5-16-9(11)8-3-2-4-15-8/h2-4,7,9H,5H2,1H3,(H,13,14)
InChIKey
CGCQMZDLCKBMDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1C(=O)C)c1cccs1
Isomeric Smiles
N1(C(CSC1c1sccc1)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
4.0543413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1543436
LogD (pH = 7.4)
-1.8240355
Log P
1.3030413
Molar Refractivity
61.7272
Polarizability
24.201206
Polar Surface Area
57.61
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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