Molecule

ID:103506

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇Cl₄FeN₂O
Molecular Mass
521.10888
Exact Mass
519.02268671
Charge
0
InChI
InChI=1S/C21H27N2O.4ClH.Fe/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;;;;;/h9-15H,5-8H2,1-4H3;4*1H;/q+1;;;;;+3/p-4
InChIKey
SUVPQRYDMCNTPV-UHFFFAOYSA-J
Canonic Smiles
Cl[Fe](Cl)Cl.CCN(c1ccc2c(c1)[o+]c1c(c2)ccc(c1)N(CC)CC)CC.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1cc2[o+]c3c(ccc(c3)N(CC)CC)cc2cc1.Cl[Fe](Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.658368
LogD (pH = 7.4)
5.6586094
Log P
5.6586123
Molar Refractivity
104.4656
Polarizability
41.017735
Polar Surface Area
19.62
Rotatable Bonds
6
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
References
Bioactivity
Navigation