Molecule

ID:36675

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄OS
Molecular Mass
312.38944
Exact Mass
312.10448215
Charge
0
InChI
InChI=1S/C16H16N4OS/c17-15-18-14(19-16(22)20-15)12-6-8-13(9-7-12)21-10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H4,17,18,19,20,22)
InChIKey
RKSNFYXFZHMUDV-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc(cc1)OCc1ccccc1)N
Isomeric Smiles
N1=C(N=C(NC1c1ccc(OCc2ccccc2)cc1)S)N
Calculated Properties
JChem
Acid pKa
2.3645015
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.9536934
LogD (pH = 7.4)
3.9540074
Log P
3.95401
Molar Refractivity
88.4635
Polarizability
34.034184
Polar Surface Area
72.0
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
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Molecule Details
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References
Bioactivity
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