Molecule
ID:1954
General Information
Molecular Formula
C₃₆H₃₂FeN₄O₄++
Molecular Mass
640.50868
Exact Mass
640.17729302
Charge
2
InChI
InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+4/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;
InChIKey
NIZBIZUKCKYQSQ-ZSQORRHCSA-L
Canonic Smiles
C=CC1=C(C=C)C2=[N+]3C1=Cc1c(C=C)c(c4n1[Fe]13[N+]3=C(C=c5n1c(=C2)c(C)c5CCC(=O)O)C(=C(C3=C4)C)CCC(=O)O)C=C
Isomeric Smiles
Cc1c(CCC(=O)O)c2=CC3=[N+]4C(=Cc5c(C=C)c(C=C)c6C=C7C(=C(C=C)C8=[N+]7[Fe]4(n2c1=C8)n56)C=C)C(=C3CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2609065
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.276086
LogD (pH = 7.4)
4.2835517
Log P
3.0456517
Molar Refractivity
179.0596
Polarizability
72.556145
Polar Surface Area
92.22
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.34
LOG S
-5.81
Solubility (Water)
1.09e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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