Molecule

ID:12472

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O₂S
Molecular Mass
208.66586
Exact Mass
208.00732622
Charge
0
InChI
InChI=1S/C6H8N2O2S.ClH/c1-10-5(9)2-4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H
InChIKey
DCLJYTHCPIQKNR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1csc(n1)N.Cl
Isomeric Smiles
c1(nc(sc1)N)CC(=O)OC.Cl
Calculated Properties
JChem
Acid pKa
16.69953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6169931
LogD (pH = 7.4)
0.65632856
Log P
0.65685534
Molar Refractivity
41.1448
Polarizability
15.64479
Polar Surface Area
65.21
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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