Molecule

ID:17410

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃OS
Molecular Mass
245.30024
Exact Mass
245.06228299
Charge
0
InChI
InChI=1S/C12H11N3OS/c1-16-7-2-3-8-9(5-14-10(8)4-7)11-6-17-12(13)15-11/h2-6,14H,1H3,(H2,13,15)
InChIKey
VMQWROWIGUGMDA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]cc2c1csc(n1)N
Isomeric Smiles
c12c(c3nc(sc3)N)c[nH]c1cc(cc2)OC
Calculated Properties
JChem
Acid pKa
14.4958935
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.448441
LogD (pH = 7.4)
2.4613616
Log P
2.461529
Molar Refractivity
67.754
Polarizability
27.920164
Polar Surface Area
63.93
Rotatable Bonds
2
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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