Molecule

ID:51583

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₂
Molecular Mass
311.1744
Exact Mass
310.03168973
Charge
0
InChI
InChI=1S/C13H15BrN2O2/c1-13(2,3)12(18)16-11-7-9(14)8-15-10(11)5-4-6-17/h7-8,17H,6H2,1-3H3,(H,16,18)
InChIKey
XOZAOYOZEWOALO-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ncc(cc1NC(=O)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)C#CCO)Br
Calculated Properties
JChem
Acid pKa
11.7907505
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.653895
LogD (pH = 7.4)
2.6539004
Log P
2.6539173
Molar Refractivity
72.1651
Polarizability
27.726017
Polar Surface Area
62.22
Rotatable Bonds
4
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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