Molecule

ID:121311

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂S
Molecular Mass
200.25808
Exact Mass
200.06194863
Charge
0
InChI
InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)10-8(9)13-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
InChIKey
BDBZLWWAHLRGEV-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1sc(nc1C(=O)O)N)C
Isomeric Smiles
c1(c(sc(n1)N)CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.4013793
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.59187084
LogD (pH = 7.4)
-0.93039197
Log P
1.7859064
Molar Refractivity
51.0542
Polarizability
18.967543
Polar Surface Area
76.21
Rotatable Bonds
3
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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