Molecule

ID:116220

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₃OS₂
Molecular Mass
329.4398
Exact Mass
329.06565412
Charge
0
InChI
InChI=1S/C16H15N3OS2/c1-9(20)19-7-6-10-13(8-19)21-15(17)14(10)16-18-11-4-2-3-5-12(11)22-16/h2-5H,6-8,17H2,1H3
InChIKey
HBSKSHWUUUEAAW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
Isomeric Smiles
c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C2)C(=O)C)N
Calculated Properties
JChem
Acid pKa
19.385862
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.596291
LogD (pH = 7.4)
2.596372
Log P
2.596373
Molar Refractivity
99.104
Polarizability
35.378185
Polar Surface Area
59.22
Rotatable Bonds
1
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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