Molecule
ID:3083
General Information
Molecular Formula
C₂₈H₂₄FeN₄O₄++
Molecular Mass
536.35956
Exact Mass
536.11469277
Charge
2
InChI
InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+4/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-;
InChIKey
OGSDPEJQVNAKLA-ZTZLPJICSA-L
Canonic Smiles
OC(=O)c1c(C)c2=CC3=[N+]4[Fe]56n2c1=CC1=[N+]5C(=Cc2n6c(C=C4C(=C3C)C)c(c2C)C)C(=C1C(=O)O)C
Isomeric Smiles
CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C)c4C=C5C(=C(C(=O)O)C6=[N+]5[Fe]3(n3c(=C2)c(C)c(C(=O)O)c3=C6)n14)C
Calculated Properties
JChem
Acid pKa
2.4171462
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5414973
LogD (pH = 7.4)
1.5438176
Log P
0.3058516
Molar Refractivity
143.1744
Polarizability
58.111706
Polar Surface Area
92.22
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.45
LOG S
-5.37
Solubility (Water)
2.57e-03 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
References
Loading...
Bioactivity
Loading...