Molecule

ID:45913

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆BrNO
Molecular Mass
318.20834
Exact Mass
317.04152614
Charge
0
InChI
InChI=1S/C16H16BrNO/c17-15-9-13(8-12-4-2-1-3-5-12)6-7-16(15)19-14-10-18-11-14/h1-7,9,14,18H,8,10-11H2
InChIKey
XGKNGYYCXCTARZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CNC1)Cc1ccccc1
Isomeric Smiles
c1(c(cc(Cc2ccccc2)cc1)Br)OC1CNC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3668739
LogD (pH = 7.4)
3.0264213
Log P
4.1999598
Molar Refractivity
80.3068
Polarizability
31.36917
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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