Molecule

ID:45027

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClINO₂
Molecular Mass
375.58941
Exact Mass
374.95230428
Charge
0
InChI
InChI=1S/C13H11ClINO2/c14-13-12(11(15)6-10(7-17)16-13)18-8-9-4-2-1-3-5-9/h1-6,17H,7-8H2
InChIKey
ARAADPSBHNGSLJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(I)c(c(n1)Cl)OCc1ccccc1
Isomeric Smiles
c1(c(nc(cc1I)CO)Cl)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.14181
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3896632
LogD (pH = 7.4)
3.3896637
Log P
3.3896637
Molar Refractivity
80.4992
Polarizability
31.150972
Polar Surface Area
42.35
Rotatable Bonds
4
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