Molecule

ID:42492

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-6-3-10-7-2-1-5(8(12)13)4-11(6)7/h1-4H,(H,12,13)
InChIKey
VLYJTINXFYEGOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2c(Br)cnc2cc1
Isomeric Smiles
n12cc(ccc1ncc2Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4580555
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.78652954
LogD (pH = 7.4)
-2.305463
Log P
-0.22141503
Molar Refractivity
50.5974
Polarizability
18.687243
Polar Surface Area
54.6
Rotatable Bonds
1
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