Molecule
ID:24659
General Information
Molecular Formula
C₅H₇NO₃S
Molecular Mass
161.17898
Exact Mass
161.01466409
Charge
0
InChI
InChI=1S/C5H7NO3S/c7-4-2-10-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKey
ZCITVSIKDJSWSS-UHFFFAOYSA-N
Canonic Smiles
O=C1CSCC(N1)C(=O)O
Isomeric Smiles
N1C(C(=O)O)CSCC1=O
Calculated Properties
JChem
Acid pKa
3.546946
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8808062
LogD (pH = 7.4)
-4.295137
Log P
-0.9343084
Molar Refractivity
35.9069
Polarizability
14.156716
Polar Surface Area
66.4
Rotatable Bonds
1
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
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Molecule Details
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References
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Bioactivity
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