Molecule
ID:81748
General Information
Molecular Formula
C₁₄H₁₅ClN₄O₄S
Molecular Mass
370.8113
Exact Mass
370.05025366
Charge
0
InChI
InChI=1S/C14H15ClN4O4S/c1-22-10-3-8-9(4-11(10)23-2)16-7-17-14(8)24-6-13(21)19-18-12(20)5-15/h3-4,7H,5-6H2,1-2H3,(H,18,20)(H,19,21)
InChIKey
YJFXVKLYVDDAQF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)CSc1ncnc2c1cc(OC)c(c2)OC
Isomeric Smiles
n1cnc2c(c1SCC(=O)NNC(=O)CCl)cc(c(c2)OC)OC
Calculated Properties
JChem
Acid pKa
7.349715
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6332349
LogD (pH = 7.4)
0.36518377
Log P
0.63999593
Molar Refractivity
90.4728
Polarizability
35.845623
Polar Surface Area
102.44
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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