Molecule

ID:79802

General Information
Structure
Molecular Formula
C₁₅H₁₀Br₃NO
Molecular Mass
459.958
Exact Mass
456.83124995
Charge
0
InChI
InChI=1S/C15H10Br3NO/c16-8-1-2-14-11(3-8)12-4-9(17)5-13(18)15(12)19(14)6-10-7-20-10/h1-5,10H,6-7H2
InChIKey
IMZAXSLZUQYAOH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c1cc(Br)cc(c1n2CC1CO1)Br
Isomeric Smiles
n1(c2c(cc(cc2Br)Br)c2cc(ccc12)Br)CC1OC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.462086
LogD (pH = 7.4)
5.462086
Log P
5.462086
Molar Refractivity
89.982
Polarizability
36.831333
Polar Surface Area
17.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
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