Molecule

ID:26569

General Information
Structure
Molecular Formula
C₁₈H₂₂N₂O₂S
Molecular Mass
330.44448
Exact Mass
330.14019895
Charge
0
InChI
InChI=1S/C18H22N2O2S/c1-3-11-4-9-14-15(10-11)23-17(19)16(14)18(21)20-12-5-7-13(22-2)8-6-12/h5-8,11H,3-4,9-10,19H2,1-2H3,(H,20,21)
InChIKey
BWZWUTJHOOOXMM-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)Nc1ccc(cc1)OC)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.643671
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.9912496
LogD (pH = 7.4)
4.991229
Log P
4.991253
Molar Refractivity
95.5907
Polarizability
35.413105
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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