Molecule

ID:57973

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H2,10,11)
InChIKey
TYWVUCRHAURJMY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Br)C(=O)N
Isomeric Smiles
c1c(c(ccc1C(=O)N)OC)Br
Calculated Properties
JChem
Acid pKa
14.301375
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4349668
LogD (pH = 7.4)
1.4349675
Log P
1.4349675
Molar Refractivity
49.2224
Polarizability
18.617308
Polar Surface Area
52.32
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