Molecule

ID:68281

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN₃O₂
Molecular Mass
232.03474
Exact Mass
230.96433845
Charge
0
InChI
InChI=1S/C6H6BrN3O2/c1-12-5(11)4-3(7)2-9-6(8)10-4/h2H,1H3,(H2,8,9,10)
InChIKey
SKLATOCEDFADID-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(N)ncc1Br
Isomeric Smiles
c1(nc(c(cn1)Br)C(=O)OC)N
Calculated Properties
JChem
Acid pKa
15.703888
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8576451
LogD (pH = 7.4)
0.8576751
Log P
0.85767543
Molar Refractivity
46.6448
Polarizability
17.255442
Polar Surface Area
78.1
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