Molecule

ID:56219

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrN₂O₂
Molecular Mass
357.20132
Exact Mass
356.01603967
Charge
0
InChI
InChI=1S/C17H13BrN2O2/c1-9-6-11(18)7-13-14(17(21)22)8-15(20-16(9)13)10-2-4-12(19)5-3-10/h2-8H,19H2,1H3,(H,21,22)
InChIKey
BQSPALSZMYZCMD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)Br
Isomeric Smiles
n1c(cc(c2c1c(cc(c2)Br)C)C(=O)O)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
3.8588045
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3614428
LogD (pH = 7.4)
0.9269008
Log P
3.5943465
Molar Refractivity
89.3641
Polarizability
35.77659
Polar Surface Area
76.21
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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