Molecule

ID:60478

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₅O₂S
Molecular Mass
353.82714
Exact Mass
353.07132346
Charge
0
InChI
InChI=1S/C14H16ClN5O2S/c1-2-7-20-12(8-22-11-5-3-10(15)4-6-11)18-19-14(20)23-9-13(21)17-16/h2-6H,1,7-9,16H2,(H,17,21)
InChIKey
BNWKEPQGDYWPFC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1CC=C)COc1ccc(cc1)Cl
Isomeric Smiles
n1(c(nnc1COc1ccc(Cl)cc1)SCC(=O)NN)CC=C
Calculated Properties
JChem
Acid pKa
11.816638
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.466515
LogD (pH = 7.4)
1.4689151
Log P
1.4689612
Molar Refractivity
93.2667
Polarizability
34.965893
Polar Surface Area
95.06
Rotatable Bonds
8
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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