Molecule

ID:32359

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₂O₃
Molecular Mass
341.20038
Exact Mass
340.04225441
Charge
0
InChI
InChI=1S/C14H17BrN2O3/c15-8-13(18)17-11-5-3-10(4-6-11)14(19)16-9-12-2-1-7-20-12/h3-6,12H,1-2,7-9H2,(H,16,19)(H,17,18)
InChIKey
MMPJSBOSYFVYNS-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)C(=O)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
13.133488
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4267002
LogD (pH = 7.4)
1.4266999
Log P
1.4267006
Molar Refractivity
80.8875
Polarizability
30.025366
Polar Surface Area
67.43
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