Molecule

ID:86451

General Information
Structure
Molecular Formula
C₁₃H₁₂BrNO
Molecular Mass
278.14448
Exact Mass
277.01022601
Charge
0
InChI
InChI=1S/C13H12NO.BrH/c15-13(12-7-3-1-4-8-12)11-14-9-5-2-6-10-14;/h1-10H,11H2;1H/q+1;/p-1
InChIKey
PXSUMUYPXZEXDT-UHFFFAOYSA-M
Canonic Smiles
O=C(c1ccccc1)C[n+]1ccccc1.[Br-]
Isomeric Smiles
[n+]1(ccccc1)CC(=O)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
15.027924
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.9555726
LogD (pH = 7.4)
-1.9555726
Log P
-1.9555726
Molar Refractivity
59.9582
Polarizability
23.005621
Polar Surface Area
20.95
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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