Molecule

ID:43760

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₂
Molecular Mass
242.06932
Exact Mass
240.9738405
Charge
0
InChI
InChI=1S/C9H8BrNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKey
NUXLDNTZFXDNBA-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2cc(Br)ccc2OC1C
Isomeric Smiles
N1C(=O)C(Oc2c1cc(cc2)Br)C
Calculated Properties
JChem
Acid pKa
11.418631
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0921304
LogD (pH = 7.4)
2.0920913
Log P
2.092131
Molar Refractivity
52.9418
Polarizability
19.907778
Polar Surface Area
38.33
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