Chemical ID: 7349400

c1cc2c(cc1C=C3C(=O)c4ccc(cc4O3)OCC(=O)NCC(=O)O)OCO2
Chemical ID:
7349400
Name [?]:
2-[2-[2-(benzo[1,3]dioxol-5-ylmethylene)-3-oxo-benzofuran-6-yl]oxyacetyl]aminoacetic acid
SMILES [?]:
c1cc2c(cc1C=C3C(=O)c4ccc(cc4O3)OCC(=O)NCC(=O)O)OCO2
InChi [?]:
InChI=1/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,13,12,2,5,7,15,23,19,28,6,14,11,3,16,4,8,20,24,9,22,21,25,26,10,18,29,27,17/E:(23,24)/rA:29nCCCCCCCCCOCCCCCCOOCCONCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s14;s18;s19;d20;s20;s22;s23;d24;s24;s4;s27;s3s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15NO8
All Atoms:44
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:8.2072
Area:626.609
Solvation:-7.45802
Coulombic:-87.2614
Bond Count [?]
All:32
Single:22
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:397.335
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:1.86
LogP (Chemaxon):1.23

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Descriptor Annotations

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