Molecule

ID:74841

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
InChIKey
VLGPDTPSKUUHKR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Br)OC(C)(C)C
Isomeric Smiles
N(c1ccc(cc1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.000176
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6529596
LogD (pH = 7.4)
3.6529586
Log P
3.6529596
Molar Refractivity
63.973
Polarizability
24.239222
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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