Molecule

ID:116360

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄S
Molecular Mass
286.39522
Exact Mass
286.1252176
Charge
0
InChI
InChI=1S/C15H18N4S/c1-11-4-5-12(2)14-13(11)18-15(20-14)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
InChIKey
VKIKLHWTEFRJBN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1sc(n2)NCCCn1cncc1)C
Isomeric Smiles
n1c(sc2c1c(ccc2C)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.607933
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.712641
LogD (pH = 7.4)
3.1953225
Log P
3.2642293
Molar Refractivity
83.6841
Polarizability
32.126377
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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