Molecule

ID:113670

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₂O₃S
Molecular Mass
174.17774
Exact Mass
174.00991306
Charge
0
InChI
InChI=1S/C5H6N2O3S/c6-5-7-4(10)2(11-5)1-3(8)9/h2H,1H2,(H,8,9)(H2,6,7,10)
InChIKey
IFUXBSJTQXUMSX-UHFFFAOYSA-N
Canonic Smiles
NC1=NC(=O)C(S1)CC(=O)O
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)O)N
Calculated Properties
JChem
Acid pKa
2.5613723
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.809199
LogD (pH = 7.4)
-6.9260483
Log P
-0.73308706
Molar Refractivity
38.0481
Polarizability
14.946625
Polar Surface Area
92.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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