Molecule

ID:2306

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₂FeN₄O₄++
Molecular Mass
616.48728
Exact Mass
616.17729302
Charge
2
InChI
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey
YHLKGEDAGPGZPN-RGGAHWMASA-L
Canonic Smiles
C=Cc1c(C)c2n3c1C=C1C(=C(C4=[N+]1[Fe@@]13[N+]3=C(C(=C(C3=C2)C=C)C)C=c2n1c(=C4)c(c2C)CCC(=O)O)CCC(=O)O)C
Isomeric Smiles
Cc1c(CCC(=O)O)c2=CC3=[N+]4C(=Cc5c(C=C)c(C)c6C=C7C(=C(C)C8=[N+]7[Fe@]4(n2c1=C8)n56)C=C)C(=C3CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2814512
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.4171183
LogD (pH = 7.4)
3.4249468
Log P
2.1870515
Molar Refractivity
169.7694
Polarizability
69.02759
Polar Surface Area
92.22
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.29
LOG S
-5.63
Solubility (Water)
1.61e-03 g/l
Data Source
Names and Identifiers
Registration numbers
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
References
Bioactivity
Navigation