Molecule

ID:78694

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄BrNO₂
Molecular Mass
320.18116
Exact Mass
319.02079069
Charge
0
InChI
InChI=1S/C15H14BrNO2/c1-2-19-14-6-4-13(5-7-14)17-10-11-9-12(16)3-8-15(11)18/h3-10,18H,2H2,1H3
InChIKey
RWTSBLZRCLRZSA-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)/N=C/c1cc(Br)ccc1O
Isomeric Smiles
N(=C\c1c(ccc(c1)Br)O)/c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
8.405626
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.511133
LogD (pH = 7.4)
4.4712276
Log P
4.511831
Molar Refractivity
82.2031
Polarizability
30.154127
Polar Surface Area
41.82
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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