Molecule

ID:116357

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄S
Molecular Mass
286.39522
Exact Mass
286.1252176
Charge
0
InChI
InChI=1S/C15H18N4S/c1-11-4-5-13-14(12(11)2)18-15(20-13)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
InChIKey
AVIZYIDIUSSYHW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1C)nc(s2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1c(c(cc2)C)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.190475
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7167947
LogD (pH = 7.4)
3.1953769
Log P
3.2642293
Molar Refractivity
83.6841
Polarizability
32.125187
Polar Surface Area
42.74
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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