Molecule

ID:59329

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrNO
Molecular Mass
294.18694
Exact Mass
293.04152614
Charge
0
InChI
InChI=1S/C14H16BrNO/c1-8-5-6-12-11(7-8)13(10(3)16(12)4)14(17)9(2)15/h5-7,9H,1-4H3
InChIKey
GINRVUQOFVPGKU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(C(=O)C(Br)C)c(n2C)C
Isomeric Smiles
c1(c(n(c2c1cc(cc2)C)C)C)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
15.777453
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8579173
LogD (pH = 7.4)
3.8579173
Log P
3.8579173
Molar Refractivity
74.8655
Polarizability
28.982288
Polar Surface Area
22.0
Rotatable Bonds
2
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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