Molecule
ID:88910
General Information
Molecular Formula
C₈H₇BrN₂
Molecular Mass
211.05858
Exact Mass
209.97926023
Charge
0
InChI
InChI=1S/C8H7BrN2/c1-5-2-6-4-10-11-8(6)7(9)3-5/h2-4H,1H3,(H,10,11)
InChIKey
NCFBKDULJLGGSG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)c2c(c1)cn[nH]2
Isomeric Smiles
[nH]1c2c(cc(cc2cn1)C)Br
Calculated Properties
JChem
Acid pKa
10.8504095
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5784535
LogD (pH = 7.4)
2.5783312
Log P
2.5784817
Molar Refractivity
48.7371
Polarizability
19.121092
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...