Molecule

ID:28072

General Information
Structure
Molecular Formula
C₁₆H₁₉N₃OS
Molecular Mass
301.40656
Exact Mass
301.12488324
Charge
0
InChI
InChI=1S/C16H19N3OS/c1-2-11-19-15(17-18-16(19)21)12-7-9-14(10-8-12)20-13-5-3-4-6-13/h2,7-10,13H,1,3-6,11H2,(H,18,21)
InChIKey
ZEEVWOQMYZEZHO-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1ccc(cc1)OC1CCCC1
Isomeric Smiles
n1(c(nnc1S)c1ccc(OC2CCCC2)cc1)CC=C
Calculated Properties
JChem
Acid pKa
7.7578273
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8461359
LogD (pH = 7.4)
3.697618
Log P
3.8485081
Molar Refractivity
98.7495
Polarizability
34.03898
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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