Molecule

ID:27867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃OS
Molecular Mass
247.31612
Exact Mass
247.07793305
Charge
0
InChI
InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)9-16-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17)
InChIKey
NIAYRNAJFNFAIP-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccccc2)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccccc1)S)CC=C
Calculated Properties
JChem
Acid pKa
7.7212067
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2641518
LogD (pH = 7.4)
2.1049058
Log P
2.2666755
Molar Refractivity
71.1743
Polarizability
26.722311
Polar Surface Area
39.94
Rotatable Bonds
5
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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