Molecule

ID:14830

General Information
Structure
Molecular Formula
C₇H₁₀N₂O₃S
Molecular Mass
202.2309
Exact Mass
202.04121319
Charge
0
InChI
InChI=1S/C7H10N2O3S/c1-8-7-9(2)5(10)3-4(13-7)6(11)12/h4H,3H2,1-2H3,(H,11,12)/b8-7+
InChIKey
NWIDFNCGAHZMPM-BQYQJAHWSA-N
Canonic Smiles
C/N=C\1/SC(CC(=O)N1C)C(=O)O
Isomeric Smiles
C\1(=N\C)/SC(CC(=O)N1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8156097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5794834
LogD (pH = 7.4)
-3.146685
Log P
0.10920173
Molar Refractivity
47.9194
Polarizability
18.568958
Polar Surface Area
69.97
Rotatable Bonds
1
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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