Molecule

ID:118236

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃OS
Molecular Mass
277.38516
Exact Mass
277.12488324
Charge
0
InChI
InChI=1S/C14H19N3OS/c1-11-2-3-12-13(10-11)19-14(16-12)15-4-5-17-6-8-18-9-7-17/h2-3,10H,4-9H2,1H3,(H,15,16)
InChIKey
CEJWRWIDUJIPBI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc(n2)NCCN1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)C)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.144628
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6530102
LogD (pH = 7.4)
2.5447345
Log P
2.5840654
Molar Refractivity
78.9306
Polarizability
31.046692
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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