Molecule

ID:43226

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O
Molecular Mass
201.0207
Exact Mass
199.95852479
Charge
0
InChI
InChI=1S/C6H5BrN2O/c7-5-1-4(3-10)6(8)9-2-5/h1-3H,(H2,8,9)
InChIKey
KDOAJEVCIZYWDI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cnc1N
Isomeric Smiles
c1(c(ncc(c1)Br)N)C=O
Calculated Properties
JChem
Acid pKa
19.936884
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6404008
LogD (pH = 7.4)
1.6522071
Log P
1.65236
Molar Refractivity
43.1218
Polarizability
15.440285
Polar Surface Area
55.98
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