Molecule

ID:43785

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c1-2-9-11-7-5-6(10)3-4-8(7)12-9/h3-5H,2H2,1H3
InChIKey
FEFKLDDJMPFJHS-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(o1)ccc(c2)Br
Isomeric Smiles
n1c2c(oc1CC)ccc(c2)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9122124
LogD (pH = 7.4)
2.9122186
Log P
2.9122186
Molar Refractivity
49.4135
Polarizability
20.17377
Polar Surface Area
26.03
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