Molecule

ID:35591

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4H2,1-3H3,(H,14,15)
InChIKey
JGDSSRKVVDAVPO-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1c(C)cccc1C)Br
Isomeric Smiles
N(C(=O)C(Br)CC)c1c(cccc1C)C
Calculated Properties
JChem
Acid pKa
13.809211
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0519247
LogD (pH = 7.4)
4.0519247
Log P
4.0519247
Molar Refractivity
67.758
Polarizability
25.080908
Polar Surface Area
29.1
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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