Molecule

ID:23209

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉ClN₂O₂
Molecular Mass
388.93086
Exact Mass
388.19175586
Charge
0
InChI
InChI=1S/C22H29ClN2O2/c1-21(2,3)14-7-10-19(16(11-14)22(4,5)6)27-13-20(26)25-15-8-9-17(23)18(24)12-15/h7-12H,13,24H2,1-6H3,(H,25,26)
InChIKey
VYHXRAGEARUUJO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)N)Cl)COc1ccc(cc1C(C)(C)C)C(C)(C)C
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1cc(c(cc1)Cl)N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.540726
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.592792
LogD (pH = 7.4)
5.5930843
Log P
5.593091
Molar Refractivity
113.7201
Polarizability
43.0549
Polar Surface Area
64.35
Rotatable Bonds
6
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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