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Chemical ID: 6679599
Chemical ID:
6679599
Name [?]:
1,3,6-trioxa-2$l^{2}-calcacyclooctane-4,8-dione
SMILES [?]:
C1C(=O)O[Ca]OC(=O)CO1
InChi [?]:
InChI=1/C4H6O5.Ca/c5-3(6)1-9-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+2/p-2
InChi Info:
AuxInfo=1/1/N:1,9,2,7,3,4,6,8,10;5/E:(1,2)(3,4)(5,6,7,8);/gE:(1,2);/rA:10nCCOOCaOCOCO/rB:s1;d2;s2;s4;s5;s6;d7;s7;s1s9;/rC:;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C4H4CaO5 |
All Atoms: | 10 |
Heavy Atoms: | 10 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 28.9553 |
Area: | 289.749 |
Solvation: | 21.7116 |
Coulombic: | 0.0 |
Bond Count [?]
All: | 10 |
Single: | 8 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 172.15 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | -0.51 |
LogP (Chemaxon): | -0.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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