Molecule

ID:118225

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₂S
Molecular Mass
321.43772
Exact Mass
321.15109799
Charge
0
InChI
InChI=1S/C16H23N3O2S/c1-12-4-5-13(20-2)14-15(12)22-16(18-14)17-6-3-7-19-8-10-21-11-9-19/h4-5H,3,6-11H2,1-2H3,(H,17,18)
InChIKey
UQBPTMAHOKXSRR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)NCCCN1CCOCC1)C
Isomeric Smiles
c12nc(sc1c(ccc2OC)C)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
16.826517
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3220962
LogD (pH = 7.4)
2.4175675
Log P
2.4863539
Molar Refractivity
90.2592
Polarizability
35.408474
Polar Surface Area
46.62
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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