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Chemical ID: 6682410
Chemical ID:
6682410
Name [?]:
bis[[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2$l^{2}-calcacyclohept-5-yl)acetyl]oxy]calcium
SMILES [?]:
C1C(=O)O[Ca]OC(=O)C1(CC(=O)O[Ca]OC(=O)CC2(CC(=O)O[Ca]OC2=O)O)O
InChi [?]:
InChI=1/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChi Info:
AuxInfo=1/1/N:1,10,2,11,7,9,3,4,12,13,6,8,29;18,20,16,21,26,19,15,17,22,23,25,27,28;5;14;24/E:2*(1,2)(3,4)(7,8,9,10)(11,12);;;/gE:2*(1,2);;;/rA:29cCCOOCaOCOCCCOOCaOCOCCCCOOCaOCOOO/rB:s1;d2;s2;s4;s5;s6;d7;s1s7;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s19;s20;d21;s21;s23;s24;s19s25;d26;s19;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10Ca3O14 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 37.9771 |
Area: | 650.608 |
Solvation: | 21.7119 |
Coulombic: | 0.0 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 498.433 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 14 |
XLogP: | -1.09 |
LogP (Chemaxon): | -1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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