Molecule

ID:33235

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClN₅OS
Molecular Mass
359.83326
Exact Mass
359.06075877
Charge
0
InChI
InChI=1S/C16H14ClN5OS/c17-12-6-4-5-11(9-12)15-20-21-16(24-10-14(23)19-18)22(15)13-7-2-1-3-8-13/h1-9H,10,18H2,(H,19,23)
InChIKey
VDXAAZHHYOSNEW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)c1cccc(c1)Cl
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)c1cc(Cl)ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.931856
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5591416
LogD (pH = 7.4)
2.5615568
Log P
2.5616
Molar Refractivity
118.8997
Polarizability
38.05697
Polar Surface Area
85.83
Rotatable Bonds
5
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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