Molecule

ID:45915

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO
Molecular Mass
270.16554
Exact Mass
269.04152614
Charge
0
InChI
InChI=1S/C12H16BrNO/c1-2-3-9-6-10(13)4-5-12(9)15-11-7-14-8-11/h4-6,11,14H,2-3,7-8H2,1H3
InChIKey
CQHOHLMPLDHATH-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Br)ccc1OC1CNC1
Isomeric Smiles
c1(c(cc(cc1)Br)CCC)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.65517956
LogD (pH = 7.4)
2.3024096
Log P
3.5107245
Molar Refractivity
64.8128
Polarizability
25.501898
Polar Surface Area
21.26
Rotatable Bonds
4
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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