Molecule

ID:52267

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
InChIKey
PQNLAYLOCZKPIY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccccc1Br
Isomeric Smiles
C(=O)(c1c(cccc1)Br)NN
Calculated Properties
JChem
Acid pKa
13.017734
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2953825
LogD (pH = 7.4)
1.2961522
Log P
1.2961631
Molar Refractivity
47.2433
Polarizability
17.480112
Polar Surface Area
55.12
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