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Chemical ID: 6891610
Chemical ID:
6891610
Name [?]:
[2-(3,4-dimethoxyphenyl)-4-oxo-chromen-3-yl] 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1c(=O)c2ccccc2oc1c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H20O6/c1-12(2)21(23)27-20-18(22)14-7-5-6-8-15(14)26-19(20)13-9-10-16(24-3)17(11-13)25-4/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,27,25,12,13,11,14,19,20,23,2,18,10,15,21,22,8,17,7,4,9,5,26,24,16,6/E:(1,2)/rA:27nCCCCOOCCOCCCCCCOCCCCCCCOCOC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d7s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O6 |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.92161 |
Area: | 554.333 |
Solvation: | -5.9367 |
Coulombic: | -50.7191 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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