Molecule

ID:26581

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂S
Molecular Mass
330.44448
Exact Mass
330.14019895
Charge
0
InChI
InChI=1S/C18H22N2O2S/c1-3-11-8-9-12-15(10-11)23-17(19)16(12)18(21)20-13-6-4-5-7-14(13)22-2/h4-7,11H,3,8-10,19H2,1-2H3,(H,20,21)
InChIKey
POSOZSYOCRBYLT-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1OC)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.997702
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.9912486
LogD (pH = 7.4)
4.9911485
Log P
4.991253
Molar Refractivity
95.5907
Polarizability
35.415203
Polar Surface Area
64.35
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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