Molecule

ID:90321

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-13-9-4-2-3-7-8(11)5-6-12-10(7)9/h2-6H,1H3
InChIKey
ZTCUNVSNCQDTQR-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nccc2Br
Isomeric Smiles
n1c2c(c(cc1)Br)cccc2OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7419043
LogD (pH = 7.4)
2.7419808
Log P
2.7419817
Molar Refractivity
54.0653
Polarizability
22.16292
Polar Surface Area
22.12
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