Molecule

ID:32360

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₃
Molecular Mass
315.1631
Exact Mass
314.02660435
Charge
0
InChI
InChI=1S/C12H15BrN2O3/c1-18-7-6-14-12(17)9-2-4-10(5-3-9)15-11(16)8-13/h2-5H,6-8H2,1H3,(H,14,17)(H,15,16)
InChIKey
AKLVWHHLJIPMTD-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)C(=O)NCCOC
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)NCCOC
Calculated Properties
JChem
Acid pKa
13.133636
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9611359
LogD (pH = 7.4)
0.9611353
Log P
0.9611361
Molar Refractivity
73.6763
Polarizability
27.099833
Polar Surface Area
67.43
Rotatable Bonds
6
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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