Molecule

ID:118220

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₂S
Molecular Mass
307.41114
Exact Mass
307.13544793
Charge
0
InChI
InChI=1S/C15H21N3O2S/c1-19-12-3-4-13-14(11-12)21-15(17-13)16-5-2-6-18-7-9-20-10-8-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
InChIKey
QZYODPUSJMPSOA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NCCCN1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.756017
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.83121943
LogD (pH = 7.4)
1.907792
Log P
1.9729325
Molar Refractivity
85.218
Polarizability
33.639267
Polar Surface Area
46.62
Rotatable Bonds
6
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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