Molecule

ID:28043

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-9(2)11-5-7-12(8-6-11)18-10(3)13-15-16-14(19)17(13)4/h5-10H,1-4H3,(H,16,19)
InChIKey
ORCYKNXZCPJCCG-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(n1C)S)Oc1ccc(cc1)C(C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1ccc(cc1)C(C)C)C)C
Calculated Properties
JChem
Acid pKa
7.6235385
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3460462
LogD (pH = 7.4)
3.155332
Log P
3.349199
Molar Refractivity
80.6963
Polarizability
30.487297
Polar Surface Area
39.94
Rotatable Bonds
4
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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