Molecule

ID:4006

General Information
Structure
MolImage
Molecular Formula
C₃₆H₃₆CoN₄O₈
Molecular Mass
711.62624
Exact Mass
711.18650913
Charge
0
InChI
InChI=1S/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;
InChIKey
YMJSUHOSFAHJRH-MXOXSBADSA-N
Canonic Smiles
OC(=O)CCc1c(C)c2n3c1C=c1c(C)c(c4=Cc5n6[Co]3(n14)n1c(=C2)c(CCC(=O)O)c(c1=Cc6c(c5C)CCC(=O)O)C)CCC(=O)O
Isomeric Smiles
Cc1c(CCC(=O)O)c2=Cc3c(C)c(CCC(=O)O)c4C=c5n6c(=Cc7c(C)c(CCC(=O)O)c8C=c1n2[Co]6(n78)n34)c(CCC(=O)O)c5C
Calculated Properties
JChem
Acid pKa
3.4791813
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-0.09980201
LogD (pH = 7.4)
-7.0186357
Log P
5.6284
Molar Refractivity
182.214
Polarizability
74.21589
Polar Surface Area
168.92
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.85
LOG S
-2.95
Solubility (Water)
8.07e-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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