Molecule

ID:55104

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrCl₃N₃
Molecular Mass
357.46156
Exact Mass
354.90454234
Charge
0
InChI
InChI=1S/C10H8BrCl2N3.ClH/c11-8-5-16(15-10(8)14)4-6-1-2-7(12)3-9(6)13;/h1-3,5H,4H2,(H2,14,15);1H
InChIKey
CFAYKINCJQFJOM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Cn1cc(c(n1)N)Br.Cl
Isomeric Smiles
n1(cc(c(n1)N)Br)Cc1ccc(cc1Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
19.00216
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8665967
LogD (pH = 7.4)
3.8679354
Log P
3.8679526
Molar Refractivity
81.8203
Polarizability
26.345177
Polar Surface Area
43.84
Rotatable Bonds
2
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