Molecule

ID:35755

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-7-4-5-10(15-3)9(6-7)13-11(14)8(2)12/h4-6,8H,1-3H3,(H,13,14)
InChIKey
QRMORLPITJKOOT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(Br)C)C
Isomeric Smiles
N(C(=O)C(Br)C)c1c(ccc(c1)C)OC
Calculated Properties
JChem
Acid pKa
12.044138
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8583095
LogD (pH = 7.4)
2.8583002
Log P
2.8583095
Molar Refractivity
64.656
Polarizability
24.070097
Polar Surface Area
38.33
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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