Molecule

ID:24994

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O₂S
Molecular Mass
188.24738
Exact Mass
188.06194863
Charge
0
InChI
InChI=1S/C7H12N2O2S/c1-4-3-5(6(10)11)9(2)7(12)8-4/h4-5H,3H2,1-2H3,(H,8,12)(H,10,11)
InChIKey
CDAJZCNTWUHNTF-UHFFFAOYSA-N
Canonic Smiles
CC1NC(=S)N(C(C1)C(=O)O)C
Isomeric Smiles
C1(=S)N(C(C(=O)O)CC(N1)C)C
Calculated Properties
JChem
Acid pKa
4.339564
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.995598
LogD (pH = 7.4)
-2.7418308
Log P
0.19201334
Molar Refractivity
48.9687
Polarizability
19.141792
Polar Surface Area
52.57
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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