ChemDB: Chemical Search
Download
Chemical ID: 6918093
Chemical ID:
6918093
Name [?]:
2-[9-(carboxylatomethyl)-4,11-dioxo-1,3-dioxa-6,9-diaza-2$l^{2}-calcacycloundec-6-yl]acetate
SMILES [?]:
C1CN(CC(=O)O[Ca]OC(=O)CN1CC(=O)[O-])CC(=O)[O-]
InChi [?]:
InChI=1/C10H16N2O8.Ca/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-4
InChi Info:
AuxInfo=1/1/N:1,2,12,14,4,18,10,15,5,19,13,3,9,11,16,17,6,7,20,21;8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16,17,18,19,20);/gE:(1,2,3,4);/rA:21cCCNCCOOCaOCOCNCCOO-CCOO-/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;d10;s10;s1s12;s13;s14;d15;s15;s3;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H12CaN2O8-2 |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 32.5605 |
Area: | 433.958 |
Solvation: | 21.7116 |
Coulombic: | None |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 328.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 10 |
XLogP: | -2.81 |
LogP (Chemaxon): | -3.97 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|