Molecule

ID:78085

General Information
Structure
Molecular Formula
C₁₄H₁₃BrN₂O₂
Molecular Mass
321.16922
Exact Mass
320.01603967
Charge
0
InChI
InChI=1S/C14H13BrN2O2/c1-14(2,3)19-13(18)17-8-11(15)10-6-9(7-16)4-5-12(10)17/h4-6,8H,1-3H3
InChIKey
HVLILIWVZXFTEM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)c(Br)cn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(cc2c(c1)Br)C#N)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6899166
LogD (pH = 7.4)
3.6899166
Log P
3.6899166
Molar Refractivity
75.1884
Polarizability
30.060284
Polar Surface Area
55.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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