ChemDB: Chemical Search
Download
Chemical ID: 6725779
Chemical ID:
6725779
Name [?]:
2-(1,4,7-trioxa-10-azacyclododec-10-ylcarbonyl)benzoate
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCOCCOCCOCC2)C(=O)[O-]
InChi [?]:
InChI=1/C16H21NO6/c18-15(13-3-1-2-4-14(13)16(19)20)17-5-7-21-9-11-23-12-10-22-8-6-17/h1-4H,5-12H2,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,10,20,11,19,13,17,14,16,5,4,7,21,9,8,22,23,12,18,15/E:(5,6)(7,8)(9,10)(11,12)(19,20)(21,22)/rA:23nCCCCCCCONCCOCCOCCOCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s9s19;s4;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20NO6- |
All Atoms: | 43 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.4064 |
Area: | 463.304 |
Solvation: | -43.989 |
Coulombic: | -42.7856 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | -0.08 |
LogP (Chemaxon): | 0.03 |
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 |
---|