Molecule

ID:27029

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂OS
Molecular Mass
232.73032
Exact Mass
232.04371173
Charge
0
InChI
InChI=1S/C9H13ClN2OS/c1-9(2,3)6-5-14-8(11-6)12-7(13)4-10/h5H,4H2,1-3H3,(H,11,12,13)
InChIKey
FJSAYBPNTHTNBD-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1scc(n1)C(C)(C)C
Isomeric Smiles
c1(nc(cs1)C(C)(C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.607833
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0222456
LogD (pH = 7.4)
3.0219936
Log P
3.0222495
Molar Refractivity
58.6498
Polarizability
22.186037
Polar Surface Area
41.99
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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