Molecule

ID:40995

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O₃S
Molecular Mass
315.77586
Exact Mass
315.04444
Charge
0
InChI
InChI=1S/C12H14ClN3O3S/c1-2-19-11(17)10(15-16-12(14)18)7-20-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H3,14,16,18)/b15-10-
InChIKey
PPNOOJMKIGOUHV-GDNBJRDFSA-N
Canonic Smiles
CCOC(=O)/C(=N\NC(=O)N)/CSc1ccc(cc1)Cl
Isomeric Smiles
C(=N\NC(=O)N)(\C(=O)OCC)/CSc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.600248
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4870784
LogD (pH = 7.4)
2.4870543
Log P
2.4870787
Molar Refractivity
78.3173
Polarizability
30.222698
Polar Surface Area
93.78
Rotatable Bonds
7
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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