Molecule

ID:34760

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c1-7(11)10(13)12-8-4-3-5-9(6-8)14-2/h3-7H,1-2H3,(H,12,13)
InChIKey
CWJKBWFMCUJFGP-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)C(Br)C
Isomeric Smiles
C(=O)(Nc1cc(OC)ccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
13.175107
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3448882
LogD (pH = 7.4)
2.3448875
Log P
2.3448882
Molar Refractivity
59.6148
Polarizability
22.326231
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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