Molecule

ID:83163

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O₃S
Molecular Mass
202.2309
Exact Mass
202.04121319
Charge
0
InChI
InChI=1S/C7H10N2O3S/c1-8-7-9(2)6(12)4(13-7)3-5(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKey
JYCIIMYFSHYOEI-UHFFFAOYSA-N
Canonic Smiles
CN1C(=O)C(S/C/1=N/C)CC(=O)O
Isomeric Smiles
N1(/C(=N\C)/SC(C1=O)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0088687
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3923913
LogD (pH = 7.4)
-3.046228
Log P
0.10920173
Molar Refractivity
47.9194
Polarizability
18.56878
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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