Molecule

ID:57657

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃S
Molecular Mass
251.30152
Exact Mass
251.06161428
Charge
0
InChI
InChI=1S/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKey
NYATUQLQYZIJCY-WDEREUQCSA-N
Canonic Smiles
CC(=O)N1[C@@H](CS[C@@H]1c1ccccc1)C(=O)O
Isomeric Smiles
c1c(cccc1)[C@H]1SC[C@H](N1C(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8027422
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.30938807
LogD (pH = 7.4)
-1.8709617
Log P
1.39016
Molar Refractivity
64.8373
Polarizability
25.461847
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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