Molecule

ID:127412

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₂FeN₉O₁₂
Molecular Mass
740.52048
Exact Mass
740.23023033
Charge
0
InChI
InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3
InChIKey
GGUNGDGGXMHBMJ-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(=O)NCC(=O)NC(CCCN(C(=O)C)[O-])C(=O)NC(C(=O)NC(C(=O)NC1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-].[Fe+3]
Isomeric Smiles
CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3]
Calculated Properties
JChem
Acid pKa
7.933105
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-7.209414
LogD (pH = 7.4)
-7.3286843
Log P
-7.20782
Molar Refractivity
158.6964
Polarizability
62.19191
Polar Surface Area
304.71
Rotatable Bonds
12
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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