Molecule

ID:68089

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂O
Molecular Mass
189.01
Exact Mass
187.95852479
Charge
0
InChI
InChI=1S/C5H5BrN2O/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
InChIKey
ULOVLVWNSQNABA-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(c1)N)O
Isomeric Smiles
c1(c(cc(cn1)Br)N)O
Calculated Properties
JChem
Acid pKa
11.773259
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.98627824
LogD (pH = 7.4)
0.9862739
Log P
0.98629224
Molar Refractivity
38.5187
Polarizability
14.180892
Polar Surface Area
59.14
Rotatable Bonds
0
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