Molecule

ID:116358

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄S
Molecular Mass
286.39522
Exact Mass
286.1252176
Charge
0
InChI
InChI=1S/C15H18N4S/c1-2-12-5-3-6-13-14(12)18-15(20-13)17-7-4-9-19-10-8-16-11-19/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H,17,18)
InChIKey
TYPHLSGMMOKZNT-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(s2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1c(ccc2)CC)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.089422
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6575074
LogD (pH = 7.4)
3.1266475
Log P
3.1953766
Molar Refractivity
83.2439
Polarizability
32.20558
Polar Surface Area
42.74
Rotatable Bonds
6
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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