Molecule

ID:27901

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃S
Molecular Mass
233.3326
Exact Mass
233.0986685
Charge
0
InChI
InChI=1S/C12H15N3S/c1-8(2)9-4-6-10(7-5-9)11-13-14-12(16)15(11)3/h4-8H,1-3H3,(H,14,16)
InChIKey
IDGXTEBIKJEDRP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1nnc(n1C)S)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(cc1)C(C)C)C
Calculated Properties
JChem
Acid pKa
8.2057495
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.16434
LogD (pH = 7.4)
3.1046643
Log P
3.1652367
Molar Refractivity
80.9012
Polarizability
26.815254
Polar Surface Area
30.71
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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