Molecule

ID:28026

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)11(4)18-12-7-9(2)6-10(3)8-12/h6-8,11H,5H2,1-4H3,(H,16,19)
InChIKey
ALUPWDXRUPLLEB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1cc(C)cc(c1)C)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1cc(cc(c1)C)C)C)CC
Calculated Properties
JChem
Acid pKa
7.906161
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4861844
LogD (pH = 7.4)
3.3750267
Log P
3.4878407
Molar Refractivity
81.3365
Polarizability
30.412447
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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