Molecule

ID:50721

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃
Molecular Mass
246.05802
Exact Mass
244.96875512
Charge
0
InChI
InChI=1S/C8H8BrNO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,10H2,1H3
InChIKey
OLJRJOTYBRIVQN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1O)N
Isomeric Smiles
c1(c(c(cc(c1)Br)N)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.114772
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.26262
LogD (pH = 7.4)
2.2621484
Log P
2.262984
Molar Refractivity
52.3874
Polarizability
19.504078
Polar Surface Area
72.55
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