Molecule

ID:36658

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄OS
Molecular Mass
250.32006
Exact Mass
250.08883209
Charge
0
InChI
InChI=1S/C11H14N4OS/c1-2-16-8-6-4-3-5-7(8)9-13-10(12)15-11(17)14-9/h3-6,9H,2H2,1H3,(H4,12,13,14,15,17)
InChIKey
TWYPSAMRHIJWID-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1c(OCC)cccc1)S)N
Calculated Properties
JChem
Acid pKa
2.444288
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.5859647
LogD (pH = 7.4)
2.5863414
Log P
2.5863445
Molar Refractivity
68.5995
Polarizability
26.29468
Polar Surface Area
72.0
Rotatable Bonds
3
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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