Molecule

ID:115584

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄O₂S
Molecular Mass
318.39402
Exact Mass
318.11504684
Charge
0
InChI
InChI=1S/C15H18N4O2S/c1-21-11-4-2-10(3-5-11)6-17-14(20)7-19-15(16)12-8-22-9-13(12)18-19/h2-5H,6-9,16H2,1H3,(H,17,20)
InChIKey
HPGJEEGXTZJZBY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)Cn1nc2c(c1N)CSC2
Isomeric Smiles
n1(c(c2c(n1)CSC2)N)CC(=O)NCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.765532
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.514727
LogD (pH = 7.4)
0.5153754
Log P
0.51538366
Molar Refractivity
98.4699
Polarizability
33.142277
Polar Surface Area
82.17
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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