Molecule

ID:35692

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-4-14(12(15)10(3)13)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3
InChIKey
GZVOTXLLNZDDPZ-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)C(Br)C)c1cccc(c1)C
Isomeric Smiles
C(=O)(N(c1cc(ccc1)C)CC)C(Br)C
Calculated Properties
JChem
Acid pKa
19.615707
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.236855
LogD (pH = 7.4)
3.236855
Log P
3.236855
Molar Refractivity
66.0573
Polarizability
25.15144
Polar Surface Area
20.31
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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