Molecule

ID:27863

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-4-17-13(15-16-14(17)19)11-5-7-12(8-6-11)18-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,19)
InChIKey
YCWPJQFLRJNHQZ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccc(cc1)OCC(C)C
Isomeric Smiles
n1(c(nnc1S)c1ccc(OCC(C)C)cc1)CC
Calculated Properties
JChem
Acid pKa
7.804556
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3615248
LogD (pH = 7.4)
3.225784
Log P
3.3636675
Molar Refractivity
91.6664
Polarizability
31.242186
Polar Surface Area
39.94
Rotatable Bonds
5
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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