Molecule

ID:26740

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₂O₃S
Molecular Mass
388.52362
Exact Mass
388.18206377
Charge
0
InChI
InChI=1S/C21H28N2O3S/c1-21(2,3)12-6-8-14-17(10-12)27-19(22)18(14)20(24)23-15-9-7-13(25-4)11-16(15)26-5/h7,9,11-12H,6,8,10,22H2,1-5H3,(H,23,24)
InChIKey
RGMCWRNFVPOZOU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1NC(=O)c1c(N)sc2c1CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)Nc1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.818743
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.42064
LogD (pH = 7.4)
5.4204903
Log P
5.4206476
Molar Refractivity
111.0776
Polarizability
41.620327
Polar Surface Area
73.58
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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