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Chemical ID: 7349400
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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