Chemical ID: 6831780

c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCCO4)C(=O)[O-]
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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Descriptor Annotations

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