Molecule

ID:65889

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃O₂
Molecular Mass
256.05614
Exact Mass
254.96433845
Charge
0
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-3H,1H3,(H,10,11,12)
InChIKey
NWAGLGKQKQZPHF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c2c1cc(Br)cn2
Isomeric Smiles
c1(cnc2c(c1)c(n[nH]2)C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
8.901027
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.403964
LogD (pH = 7.4)
1.3910167
Log P
1.4041772
Molar Refractivity
53.1449
Polarizability
20.500841
Polar Surface Area
67.87
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