Molecule

ID:44252

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-9(2)8-15-11(13-14-12(15)16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,16)
InChIKey
FPKHPCNVTZTQPN-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(S)nnc1c1ccccc1)C
Isomeric Smiles
n1(c(nnc1S)c1ccccc1)CC(C)C
Calculated Properties
JChem
Acid pKa
8.200624
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1636324
LogD (pH = 7.4)
3.1032917
Log P
3.1645308
Molar Refractivity
80.4546
Polarizability
26.89711
Polar Surface Area
30.71
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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