Molecule

ID:20614

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆BrNO
Molecular Mass
306.19764
Exact Mass
305.04152614
Charge
0
InChI
InChI=1S/C15H16BrNO/c1-10(2)11-4-3-5-13(8-11)18-15-7-6-12(16)9-14(15)17/h3-10H,17H2,1-2H3
InChIKey
ZYNJAZNMMQCRHX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cccc(c1)C(C)C
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc(C(C)C)ccc1
Calculated Properties
JChem
Acid pKa
19.977888
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.657977
LogD (pH = 7.4)
4.658364
Log P
4.6583686
Molar Refractivity
78.8128
Polarizability
29.929379
Polar Surface Area
35.25
Rotatable Bonds
3
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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