Molecule

ID:26753

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₃S
Molecular Mass
306.38002
Exact Mass
306.10381345
Charge
0
InChI
InChI=1S/C15H18N2O3S/c1-19-12-4-3-10(9-13(12)20-2)5-7-17-15(18)11-6-8-21-14(11)16/h3-4,6,8-9H,5,7,16H2,1-2H3,(H,17,18)
InChIKey
IGXFRMKLHJYBMV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNC(=O)c2ccsc2N)ccc1OC
Isomeric Smiles
c1(c(scc1)N)C(=O)NCCc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
15.533751
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5128603
LogD (pH = 7.4)
2.5128658
Log P
2.512866
Molar Refractivity
83.2932
Polarizability
31.30284
Polar Surface Area
73.58
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
No Data Available
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Molecule Details
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References
Bioactivity
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