Molecule

ID:82134

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆BrNO₂
Molecular Mass
322.19704
Exact Mass
321.03644076
Charge
0
InChI
InChI=1S/C15H16BrNO2/c1-15(2,16)12-8-10-13(18-3)9-6-4-5-7-11(9)17-14(10)19-12/h4-7,12H,8H2,1-3H3
InChIKey
ZDQKYJATGXFLGJ-UHFFFAOYSA-N
Canonic Smiles
COc1c2CC(Oc2nc2c1cccc2)C(Br)(C)C
Isomeric Smiles
n1c2c(c(c3ccccc13)OC)CC(O2)C(Br)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.0414414
LogD (pH = 7.4)
4.056611
Log P
4.056808
Molar Refractivity
77.5828
Polarizability
31.142307
Polar Surface Area
31.35
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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