Molecule

ID:118233

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-11-3-2-4-12-13(11)16-14(19-12)15-5-6-17-7-9-18-10-8-17/h2-4H,5-10H2,1H3,(H,15,16)
InChIKey
IEJKLHDENZLSBX-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1nc(s2)NCCN1CCOCC1
Isomeric Smiles
n1c(sc2c1c(ccc2)C)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.540422
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6370306
LogD (pH = 7.4)
2.5431595
Log P
2.5840654
Molar Refractivity
78.9306
Polarizability
31.047844
Polar Surface Area
37.39
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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