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Chemical ID: 7340553
Chemical ID:
7340553
Name [?]:
[2-(benzo[1,3]dioxol-5-ylmethylene)-3-oxo-benzofuran-6-yl] dimethylaminoformate
SMILES [?]:
CN(C)C(=O)Oc1ccc2c(c1)OC(=Cc3ccc4c(c3)OCO4)C2=O
InChi [?]:
InChI=1/C19H15NO6/c1-20(2)19(22)25-12-4-5-13-15(9-12)26-17(18(13)21)8-11-3-6-14-16(7-11)24-10-23-14/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,8,9,18,21,15,12,23,16,7,10,19,11,20,14,25,4,2,26,5,24,22,6,13/E:(1,2)/rA:26nCNCCOOCCCCCCOCCCCCCCCOCOCO/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19s23;s10s14;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO6 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81493 |
Area: | 560.543 |
Solvation: | -4.19864 |
Coulombic: | -62.7001 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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