Molecule

ID:135660

General Information
Structure
MolImage
Molecular Formula
C₄₈H₆₃AlCoN₂O₈
Molecular Mass
881.937158
Exact Mass
881.37317562
Charge
0
InChI
InChI=1S/C36H48N2O2.2C4H8O.4CO.Al.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;2*1-2-4-5-3-1;4*1-2;;/h13-22,39-40H,1-12H3;2*1-4H2;;;;;;/q;;;;;;;+3;-1/p-2
InChIKey
IXYWOYXOOMNXDR-UHFFFAOYSA-L
Canonic Smiles
O1CCCC1.O1CCCC1.CC(c1cc2/C=N\c3ccccc3/N=C\c3c(O[AlH+]Oc2c(c1)C(C)(C)C)c(cc(c3)C(C)(C)C)C(C)(C)C)(C)C.[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[Co-]
Isomeric Smiles
CC(c1cc(c2c(c1)/C=N\c1c(cccc1)/N=C\c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[AlH+]O2)C(C)(C)C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1COCC1.C1COCC1.[Co-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
12.695997
LogD (pH = 7.4)
12.696
Log P
12.696
Molar Refractivity
172.9138
Polarizability
66.543076
Polar Surface Area
43.18
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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