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Chemical ID: 6831780
Chemical ID:
6831780
Name [?]:
2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)quinoline-4-carboxylate
SMILES [?]:
c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCCO4)C(=O)[O-]
InChi [?]:
InChI=1/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,13,19,18,16,8,11,5,7,4,9,14,15,21,10,22,23,20,17/E:(20,21)/rA:23nCCCCCCCCCNCCCCCCOCCOCOO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s7;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12NO4- |
All Atoms: | 35 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.2221 |
Area: | 482.748 |
Solvation: | -42.2908 |
Coulombic: | -25.5263 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 306.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.91 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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