Molecule

ID:53494

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClI₃N₂O₂
Molecular Mass
634.41817
Exact Mass
633.78779938
Charge
0
InChI
InChI=1S/C12H13I3N2O2.ClH/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);1H/b16-6+;
InChIKey
LOJYEONQUHPXII-FPUQOWELSA-N
Canonic Smiles
OC(=O)CCc1c(I)cc(c(c1I)/N=C/N(C)C)I.Cl
Isomeric Smiles
c1(c(c(c(cc1I)I)CCC(=O)O)I)/N=C/N(C)C.Cl
Calculated Properties
JChem
Acid pKa
1.9857011
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1262279
LogD (pH = 7.4)
0.99790895
Log P
3.4028895
Molar Refractivity
104.9085
Polarizability
39.884575
Polar Surface Area
52.9
Rotatable Bonds
4
Lipinski's Rule of Five
false
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