Molecule

ID:113095

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrN₂O₃
Molecular Mass
361.19002
Exact Mass
360.01095429
Charge
0
InChI
InChI=1S/C16H13BrN2O3/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(9-14(20)21)16(22)18-13/h1-8,15H,9H2,(H,18,22)(H,20,21)
InChIKey
KIGAQBWTEAOVHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)Nc2c(C1c1ccccc1)cc(cc2)Br
Isomeric Smiles
N1(C(=O)Nc2c(C1c1ccccc1)cc(cc2)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.06132
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.70058763
LogD (pH = 7.4)
-0.35987988
Log P
3.1069663
Molar Refractivity
85.9359
Polarizability
32.242935
Polar Surface Area
69.64
Rotatable Bonds
3
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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