Molecule

ID:115293

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₄O₂S
Molecular Mass
316.37814
Exact Mass
316.09939677
Charge
0
InChI
InChI=1S/C15H16N4O2S/c1-9-6-14(16)19(18-9)15-17-11(8-22-15)10-4-5-12(20-2)13(7-10)21-3/h4-8H,16H2,1-3H3
InChIKey
QLZAHASYSNCGIN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1csc(n1)n1nc(cc1N)C
Isomeric Smiles
n1(c2nc(cs2)c2cc(c(cc2)OC)OC)c(cc(n1)C)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.505528
LogD (pH = 7.4)
2.511499
Log P
2.5115755
Molar Refractivity
85.3372
Polarizability
33.401566
Polar Surface Area
75.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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