Molecule

ID:75716

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrN₂O₂
Molecular Mass
317.13746
Exact Mass
315.98473954
Charge
0
InChI
InChI=1S/C14H9BrN2O2/c15-14-13(16-12-3-1-2-6-17(12)14)9-4-5-10-11(7-9)19-8-18-10/h1-7H,8H2
InChIKey
ZJNFLKGMIVWONH-UHFFFAOYSA-N
Canonic Smiles
Brc1c(nc2n1cccc2)c1ccc2c(c1)OCO2
Isomeric Smiles
n12c(c(c3ccc4c(c3)OCO4)nc1cccc2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8385315
LogD (pH = 7.4)
2.8843482
Log P
2.8849666
Molar Refractivity
73.8723
Polarizability
29.477156
Polar Surface Area
35.76
Rotatable Bonds
1
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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