Molecule

ID:64645

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₂
Molecular Mass
285.13712
Exact Mass
284.01603967
Charge
0
InChI
InChI=1S/C11H13BrN2O2/c1-2-16-11(15)5-9-6-13-10-4-3-8(12)7-14(9)10/h3-4,6,13H,2,5,7H2,1H3
InChIKey
QGTULHRVMSMPIE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1c[nH]c2=CC=C(Cn12)Br
Isomeric Smiles
n12c(CC(=O)OCC)c[nH]c1=CC=C(C2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.74306303
LogD (pH = 7.4)
0.8489008
Log P
1.1572219
Molar Refractivity
77.2114
Polarizability
24.649218
Polar Surface Area
41.57
Rotatable Bonds
4
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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