Molecule

ID:35706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO
Molecular Mass
268.14966
Exact Mass
267.02587607
Charge
0
InChI
InChI=1S/C12H14BrNO/c1-2-10(13)12(15)14-8-7-9-5-3-4-6-11(9)14/h3-6,10H,2,7-8H2,1H3
InChIKey
KKHAKDWYZMWANQ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)N1CCc2c1cccc2)Br
Isomeric Smiles
N1(C(=O)C(Br)CC)c2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
19.20491
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9290364
LogD (pH = 7.4)
2.9290364
Log P
2.9290364
Molar Refractivity
64.1011
Polarizability
24.514387
Polar Surface Area
20.31
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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