Molecule

ID:32351

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂O₃
Molecular Mass
337.16862
Exact Mass
336.01095429
Charge
0
InChI
InChI=1S/C14H13BrN2O3/c15-8-13(18)17-11-4-1-3-10(7-11)14(19)16-9-12-5-2-6-20-12/h1-7H,8-9H2,(H,16,19)(H,17,18)
InChIKey
OLGBRPNKPOLGQC-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)NCc1ccco1
Isomeric Smiles
C(=O)(NCc1occc1)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.300207
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7928313
LogD (pH = 7.4)
1.7928308
Log P
1.7928314
Molar Refractivity
79.6363
Polarizability
29.161734
Polar Surface Area
71.34
Rotatable Bonds
5
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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