Molecule

ID:125682

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₃S
Molecular Mass
177.22144
Exact Mass
177.04596422
Charge
0
InChI
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
InChIKey
XUHLIQGRKRUKPH-ITZCMCNPSA-N
Canonic Smiles
N[C@H](C(=O)O)CS(=O)CC=C
Isomeric Smiles
O=S(CC=C)C[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.8372514
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.7407596
LogD (pH = 7.4)
-3.7753744
Log P
-3.7406127
Molar Refractivity
43.7226
Polarizability
17.255266
Polar Surface Area
80.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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