Molecule

ID:25643

General Information
Structure
Molecular Formula
C₁₅H₉BrN₂O₂
Molecular Mass
329.14816
Exact Mass
327.98473954
Charge
0
InChI
InChI=1S/C15H9BrN2O2/c16-9-4-5-12-10(7-9)11(15(19)20)8-14(18-12)13-3-1-2-6-17-13/h1-8H,(H,19,20)
InChIKey
WNXWWXFTFGLCEC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1ccccn1)C(=O)O
Isomeric Smiles
c1(c2c(nc(c1)c1ncccc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6459053
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8166618
LogD (pH = 7.4)
0.3995946
Log P
3.3961816
Molar Refractivity
77.0936
Polarizability
32.001762
Polar Surface Area
63.08
Rotatable Bonds
2
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