Molecule

ID:118215

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃OS
Molecular Mass
291.41174
Exact Mass
291.14053331
Charge
0
InChI
InChI=1S/C15H21N3OS/c1-12-4-2-5-13-14(12)17-15(20-13)16-6-3-7-18-8-10-19-11-9-18/h2,4-5H,3,6-11H2,1H3,(H,16,17)
InChIKey
TVPVSLKHCCLGNT-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(s2)NCCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1c(ccc2)C)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
16.13913
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5043658
LogD (pH = 7.4)
2.579211
Log P
2.644025
Molar Refractivity
83.796
Polarizability
32.89102
Polar Surface Area
37.39
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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