Molecule

ID:57656

General Information
Structure
Molecular Formula
C₁₂H₁₂ClNO₃S
Molecular Mass
285.74658
Exact Mass
285.02264193
Charge
0
InChI
InChI=1S/C12H12ClNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m0/s1
InChIKey
ITFOVUAHECKYBQ-WDEREUQCSA-N
Canonic Smiles
CC(=O)N1[C@@H](CS[C@@H]1c1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
c1c(ccc(c1)Cl)[C@H]1SC[C@H](N1C(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.554825
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.055294443
LogD (pH = 7.4)
-1.3640718
Log P
1.9942046
Molar Refractivity
69.6421
Polarizability
27.379776
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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