Molecule

ID:71883

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄OS
Molecular Mass
236.29348
Exact Mass
236.07318202
Charge
0
InChI
InChI=1S/C10H12N4OS/c1-15-8-4-2-7(3-5-8)6-9-12-13-10(16)14(9)11/h2-5H,6,11H2,1H3,(H,13,16)
InChIKey
RPGVZQCLIGREBE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1Cc1ccc(cc1)OC)S)N
Calculated Properties
JChem
Acid pKa
7.4389834
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.50104725
LogD (pH = 7.4)
0.23856868
Log P
0.5059156
Molar Refractivity
68.2327
Polarizability
24.34831
Polar Surface Area
65.96
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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