Molecule

ID:44860

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₂O₃
Molecular Mass
341.20038
Exact Mass
340.04225441
Charge
0
InChI
InChI=1S/C14H17BrN2O3/c1-14(2,3)13(19)17-10-7-9(8-16-12(10)15)5-6-11(18)20-4/h5-8H,1-4H3,(H,17,19)/b6-5+
InChIKey
RGHUFWUEXYUPNE-AATRIKPKSA-N
Canonic Smiles
COC(=O)/C=C/c1cnc(c(c1)NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)/C=C/C(=O)OC
Calculated Properties
JChem
Acid pKa
11.676612
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.309158
LogD (pH = 7.4)
3.3091407
Log P
3.3091626
Molar Refractivity
82.7025
Polarizability
30.71053
Polar Surface Area
68.29
Rotatable Bonds
5
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
No Data Available
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Molecule Details
References
Bioactivity
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