Chemical ID: 6918093

C1CN(CC(=O)O[Ca]OC(=O)CN1CC(=O)[O-])CC(=O)[O-]
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue