Molecule

ID:26586

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃S
Molecular Mass
318.39072
Exact Mass
318.10381345
Charge
0
InChI
InChI=1S/C16H18N2O3S/c1-20-9-6-7-11(12(8-9)21-2)18-16(19)14-10-4-3-5-13(10)22-15(14)17/h6-8H,3-5,17H2,1-2H3,(H,18,19)
InChIKey
QDVDZCZLBPHNAK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1NC(=O)c1c(N)sc2c1CCC2
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.820378
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6574175
LogD (pH = 7.4)
3.6572683
Log P
3.657425
Molar Refractivity
88.3033
Polarizability
32.439648
Polar Surface Area
73.58
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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