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Chemical ID: 6879610
Chemical ID:
6879610
Name [?]:
[2-(4-methoxyphenyl)-6-methyl-4-oxo-chromen-3-yl] 2-methylpropanoate
SMILES [?]:
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)C(C)C
InChi [?]:
InChI=1/C21H20O5/c1-12(2)21(23)26-20-18(22)16-11-13(3)5-10-17(16)25-19(20)14-6-8-15(24-4)9-7-14/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:25,26,1,20,3,14,18,15,17,4,7,24,2,13,16,6,5,8,11,10,22,9,23,19,12,21/E:(1,2)(6,7)(8,9)/rA:26nCCCCCCCCOCCOCCCCCCOCOCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;d22;s22;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O5 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94716 |
Area: | 555.116 |
Solvation: | -3.93073 |
Coulombic: | -44.337 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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