Molecule

ID:3976

General Information
Structure
Molecular Formula
C₃₄H₃₆FeN₄O₅+++
Molecular Mass
636.51844
Exact Mass
636.20350777
Charge
3
InChI
InChI=1S/C34H37N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H3,35,37,38,39,40,41,42,43);/q-1;+5/p-1/t34-;/m0./s1
InChIKey
PJLGAPYSCZVFPT-GXUZKUJRSA-M
Canonic Smiles
CCc1c(C)c2[n-]3c1C=C1[N+]4=C(C(=O)[C@@]1(C)CC)C=c1[n-]5[Fe@+3]34[N+]3=C(C(=C(C3=C2)C)CCC(=O)O)C=c5c(c1C)CCC(=O)O
Isomeric Smiles
CCc1c(C)c2C=C3C(=C(CCC(=O)O)C4=[N+]3[Fe@+3]35[n-]6c(=CC7=[N+]3C(=Cc1[n-]25)[C@](C)(CC)C7=O)c(C)c(CCC(=O)O)c6=C4)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
Molar Refractivity
170.091
Polar Surface Area
107.19
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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