Molecule

ID:68340

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂BrNO₄
Molecular Mass
396.27558
Exact Mass
395.07322019
Charge
0
InChI
InChI=1S/C18H22BrNO4/c1-17(2,3)24-16(22)20-8-6-18(7-9-20)11-14(21)13-10-12(19)4-5-15(13)23-18/h4-5,10H,6-9,11H2,1-3H3
InChIKey
ZUKYLVHOLKDNGX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)CC1(O2)CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C12(CC(=O)c3cc(ccc3O1)Br)CCN(CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.13801
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9310365
LogD (pH = 7.4)
2.9310362
Log P
2.9310365
Molar Refractivity
93.7282
Polarizability
36.450684
Polar Surface Area
55.84
Rotatable Bonds
2
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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