Molecule

ID:135606

General Information
Structure
MolImage
Molecular Formula
C₅₆H₅₁AlCl₄CoN₄O₆
Molecular Mass
1103.754078
Exact Mass
1101.17100472
Charge
0
InChI
InChI=1S/C44H34Cl4N4.2C4H8O.4CO.Al.Co/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;2*1-2-4-5-3-1;4*1-2;;/h1-24,33,35,38,40-44,49,52H;2*1-4H2;;;;;;/q-2;;;;;;;+3;-1
InChIKey
URVVZSIVBNEYHK-UHFFFAOYSA-N
Canonic Smiles
C1CCCO1.C1CCCO1.Clc1ccc(cc1)C1C2C=CC(N2)C(c2ccc(cc2)Cl)c2n3[AlH+]n4c1ccc4C(C1C=CC(C(c3cc2)c2ccc(cc2)Cl)N1)c1ccc(cc1)Cl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co-]
Isomeric Smiles
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c(ccc(c1)Cl)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[AlH+]4)c1ccc(cc1)Cl)C=C5)c1ccc(cc1)Cl)cc3)c1ccc(cc1)Cl)C=C2.C1COCC1.C1COCC1.[Co-]
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.690029
LogD (pH = 7.4)
4.942756
Log P
10.867
Molar Refractivity
218.0766
Polarizability
84.7109
Polar Surface Area
33.92
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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