Molecule

ID:1693

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₁FeN₅O₁₂
Molecular Mass
801.66144
Exact Mass
801.2883596
Charge
0
InChI
InChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6+;/t24-,26+,27-,28?,30-,31-;/m0./s1
InChIKey
FHVPNAZTTVYYAS-USYALTDMSA-M
Canonic Smiles
O[C@H]1C[C@H](C)OC(=O)[C@H]2CCCCN3O[Fe@](ON4C(=O)[C@H](N1)CCCC4)(O[C@H]3/C=C/CCCCCCC(=O)O)Oc1ccccc1C1=N[C@@H](C(=O)N2)CO1
Isomeric Smiles
C[C@H]1C[C@H](O)N[C@@H]2CCCCN(O[Fe@@]34O[C@@H](/C=C/CCCCCCC(=O)O)N(CCCC[C@@H](NC(=O)[C@H]5COC(=N5)c5ccccc5O3)C(=O)O1)O4)C2=O
Calculated Properties
JChem
Acid pKa
4.8830457
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
2.2945666
LogD (pH = 7.4)
1.9279866
Log P
2.3316534
Molar Refractivity
186.4259
Polarizability
77.25119
Polar Surface Area
207.02
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.64
LOG S
-3.89
Solubility (Water)
1.03e-01 g/l
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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