Molecule

ID:27983

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-14(2,3)10-5-7-11(8-6-10)18-9-12-15-16-13(19)17(12)4/h5-8H,9H2,1-4H3,(H,16,19)
InChIKey
VFJHCIUJARGAOD-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)OCc1nnc(n1C)S)(C)C
Isomeric Smiles
n1(c(nnc1COc1ccc(C(C)(C)C)cc1)S)C
Calculated Properties
JChem
Acid pKa
7.5453153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0767112
LogD (pH = 7.4)
2.8575537
Log P
3.080482
Molar Refractivity
80.6775
Polarizability
30.486837
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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