Molecule

ID:80273

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀BrN₃O₃
Molecular Mass
442.3058
Exact Mass
441.06880352
Charge
0
InChI
InChI=1S/C21H20BrN3O3/c1-28-19-5-3-2-4-18(19)24-8-10-25(11-9-24)21(27)20(26)16-13-23-17-7-6-14(22)12-15(16)17/h2-7,12-13,23H,8-11H2,1H3
InChIKey
LKFFCWKWDKOYNI-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1N1CCN(CC1)C(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
N1(C(=O)C(=O)c2c[nH]c3ccc(cc23)Br)CCN(c2ccccc2OC)CC1
Calculated Properties
JChem
Acid pKa
12.219336
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5787518
LogD (pH = 7.4)
3.578971
Log P
3.5789802
Molar Refractivity
111.5924
Polarizability
43.08716
Polar Surface Area
65.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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