Molecule

ID:60151

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
InChIKey
FNHLXIXCQDGUCQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)Br
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)OC)CCNC(=O)C)Br
Calculated Properties
JChem
Acid pKa
14.138614
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6167208
LogD (pH = 7.4)
1.6167208
Log P
1.6167209
Molar Refractivity
73.6847
Polarizability
29.395294
Polar Surface Area
54.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation