Molecule

ID:77598

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey
NXAYRHQYINQHRF-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1C)Br
Isomeric Smiles
Brc1cc(c(cc1)N=C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1649754
LogD (pH = 7.4)
3.1649754
Log P
3.1649754
Molar Refractivity
47.794
Polarizability
17.272873
Polar Surface Area
29.43
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