Molecule

ID:26583

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₂S
Molecular Mass
372.52422
Exact Mass
372.18714915
Charge
0
InChI
InChI=1S/C21H28N2O2S/c1-5-21(2,3)13-10-11-14-17(12-13)26-19(22)18(14)20(24)23-15-8-6-7-9-16(15)25-4/h6-9,13H,5,10-12,22H2,1-4H3,(H,23,24)
InChIKey
QDTXVFLCTZQACX-UHFFFAOYSA-N
Canonic Smiles
CCC(C1CCc2c(C1)sc(c2C(=O)Nc1ccccc1OC)N)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)Nc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.997445
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.0228834
LogD (pH = 7.4)
6.0227833
Log P
6.0228877
Molar Refractivity
109.2154
Polarizability
40.934807
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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