Molecule

ID:90595

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c1-8-5-6-10-9(11(8)14)7-15-16(10)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKey
GQRYROVGFBSASA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1Br)cnn2C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2ccc(c(c2cn1)Br)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5715415
LogD (pH = 7.4)
3.5715415
Log P
3.5715415
Molar Refractivity
73.4366
Polarizability
29.11789
Polar Surface Area
44.12
Rotatable Bonds
2
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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