Molecule

ID:75520

General Information
Structure
Molecular Formula
C₁₂H₁₃BrN₂O₃
Molecular Mass
313.14722
Exact Mass
312.01095429
Charge
0
InChI
InChI=1S/C12H13BrN2O3/c13-9-5-8(6-11(7-9)15(17)18)12(16)14-10-3-1-2-4-10/h5-7,10H,1-4H2,(H,14,16)
InChIKey
LBQLJGUFWGRRPS-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CCCC1
Isomeric Smiles
Brc1cc(cc(c1)C(=O)NC1CCCC1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.426836
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1110008
LogD (pH = 7.4)
3.1110005
Log P
3.1110008
Molar Refractivity
70.3896
Polarizability
26.462084
Polar Surface Area
72.24
Rotatable Bonds
3
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