Molecule

ID:89708

General Information
Structure
Molecular Formula
C₇H₄BrN
Molecular Mass
182.01736
Exact Mass
180.95271113
Charge
0
InChI
InChI=1S/C7H4BrN/c1-2-6-3-7(8)5-9-4-6/h1,3-5H
InChIKey
KMTYILRNJPSUDX-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cnc1)C#C
Isomeric Smiles
n1cc(cc(c1)Br)C#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6747673
LogD (pH = 7.4)
1.6751564
Log P
1.6751614
Molar Refractivity
36.6962
Polarizability
14.82551
Polar Surface Area
12.89
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