Molecule

ID:117638

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄S
Molecular Mass
286.39522
Exact Mass
286.1252176
Charge
0
InChI
InChI=1S/C15H18N4S/c1-11-8-12(2)14-13(9-11)20-15(18-14)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKey
MHUHQDWZHZBBRY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1c(cc(c2)C)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.199
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7227256
LogD (pH = 7.4)
3.1954536
Log P
3.2642293
Molar Refractivity
83.6841
Polarizability
32.123245
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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