Molecule

ID:14265

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃OS
Molecular Mass
233.71838
Exact Mass
233.0389607
Charge
0
InChI
InChI=1S/C8H12ClN3OS/c1-8(2,3)6-11-12-7(14-6)10-5(13)4-9/h4H2,1-3H3,(H,10,12,13)
InChIKey
QGFUIOYVGOURCJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)C(C)(C)C
Isomeric Smiles
c1(sc(nn1)NC(=O)CCl)C(C)(C)C
Calculated Properties
JChem
Acid pKa
10.289769
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1301897
LogD (pH = 7.4)
2.1296656
Log P
2.1301973
Molar Refractivity
58.6218
Polarizability
21.389166
Polar Surface Area
54.88
Rotatable Bonds
3
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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