Molecule

ID:112135

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₆Br₂N₂O₃
Molecular Mass
514.25074
Exact Mass
512.0310167
Charge
0
InChI
InChI=1S/C21H25BrN2O3.BrH/c1-27-21(26)19-15-10-17-20-14(13-4-2-3-5-16(13)24(20)22)8-9-23(17)11-12(15)6-7-18(19)25;/h2-5,12,15,17-19,25H,6-11H2,1H3;1H
InChIKey
OAGJRKLXKYPXPE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1n(Br)c1c2cccc1.Br
Isomeric Smiles
Br.COC(=O)C1C(O)CCC2CN3CCc4c(C3CC12)n(Br)c1c4cccc1
Calculated Properties
JChem
Acid pKa
14.685777
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3704089
LogD (pH = 7.4)
1.9992393
Log P
2.3418024
Molar Refractivity
108.9769
Polarizability
43.056747
Polar Surface Area
54.7
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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