Molecule

ID:43380

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrN₂O₂
Molecular Mass
317.13746
Exact Mass
315.98473954
Charge
0
InChI
InChI=1S/C14H9BrN2O2/c15-10-5-3-9(4-6-10)12-8-17-7-1-2-11(14(18)19)13(17)16-12/h1-8H,(H,18,19)
InChIKey
SXHVLMWQNVEPAR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cn2c(n1)c(ccc2)C(=O)O
Isomeric Smiles
c12nc(cn2cccc1C(=O)O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
3.1557333
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1764886
LogD (pH = 7.4)
-0.1613875
Log P
2.063393
Molar Refractivity
75.5796
Polarizability
29.29965
Polar Surface Area
54.6
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