Chemical ID: 6608235

Cc1ccc2c(c1)c(=[NH+]CCC(=O)O)cc(o2)c3ccc(c(c3)OC)OC
Chemical ID:
6608235
Name [?]:
2-carboxyethyl-[2-(3,4-dimethoxyphenyl)-6-methyl-chromen-4-ylidene]-ammonium
SMILES [?]:
Cc1ccc2c(c1)c(=[NH+]CCC(=O)O)cc(o2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H21NO5/c1-13-4-6-17-15(10-13)16(22-9-8-21(23)24)12-19(27-17)14-5-7-18(25-2)20(11-14)26-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,27,25,3,19,4,20,11,10,7,23,15,2,18,6,8,5,21,16,22,12,9,13,14,26,24,17/E:(23,24)/rA:27nCCCCCCCCN+CCCOOCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;s11;d12;s12;s8;d15;s5s16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22NO5+
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:-25.5699
Area:597.764
Solvation:-40.514
Coulombic:-31.9253
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:368.403
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.07
LogP (Chemaxon):1.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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