Molecule

ID:32344

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₂
Molecular Mass
313.19028
Exact Mass
312.04733979
Charge
0
InChI
InChI=1S/C13H17BrN2O2/c1-3-16(4-2)13(18)10-5-7-11(8-6-10)15-12(17)9-14/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKey
ISZIKOYUKDJYIY-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)N(CC)CC
Calculated Properties
JChem
Acid pKa
13.1344385
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.945403
LogD (pH = 7.4)
1.9454029
Log P
1.9454036
Molar Refractivity
77.0267
Polarizability
28.150026
Polar Surface Area
49.41
Rotatable Bonds
5
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
暂无数据
点击上传数据
References
Bioactivity
Navigation