Molecule

ID:20643

General Information
Structure
Molecular Formula
C₁₄H₁₄BrNO₂
Molecular Mass
308.17046
Exact Mass
307.02079069
Charge
0
InChI
InChI=1S/C14H14BrNO2/c1-2-17-11-4-3-5-12(9-11)18-14-7-6-10(15)8-13(14)16/h3-9H,2,16H2,1H3
InChIKey
YMWCZXMSUBGIBS-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)Oc1ccc(cc1N)Br
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc(OCC)ccc1
Calculated Properties
JChem
Acid pKa
19.97336
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6121867
LogD (pH = 7.4)
3.6124926
Log P
3.6124964
Molar Refractivity
75.8338
Polarizability
28.89104
Polar Surface Area
44.48
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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