Molecule

ID:81062

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrClN₂
Molecular Mass
307.57302
Exact Mass
305.95593795
Charge
0
InChI
InChI=1S/C13H8BrClN2/c14-9-5-7-10(8-6-9)17-13(15)11-3-1-2-4-12(11)16-17/h1-8H
InChIKey
RAQHLMAUZZIWKG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1nc2c(c1Cl)cccc2
Isomeric Smiles
n1(c2ccc(cc2)Br)c(c2ccccc2n1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.522196
LogD (pH = 7.4)
4.522199
Log P
4.522199
Molar Refractivity
72.9266
Polarizability
29.500862
Polar Surface Area
17.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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