Molecule

ID:27896

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-2-15-11(13-14-12(15)16)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
InChIKey
IHABNHSBRZLTSX-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CCc2ccccc2)nnc1S
Isomeric Smiles
n1(c(nnc1CCc1ccccc1)S)CC
Calculated Properties
JChem
Acid pKa
8.092005
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6527522
LogD (pH = 7.4)
2.57718
Log P
2.6542385
Molar Refractivity
70.121
Polarizability
26.054482
Polar Surface Area
30.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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