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Chemical ID: 6874792
Chemical ID:
6874792
Name [?]:
[2-(4-chlorophenyl)-6-methyl-4-oxo-chromen-3-yl] 2-methylpropanoate
SMILES [?]:
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)Cl)OC(=O)C(C)C
InChi [?]:
InChI=1/C20H17ClO4/c1-11(2)20(23)25-19-17(22)15-10-12(3)4-9-16(15)24-18(19)13-5-7-14(21)8-6-13/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:24,25,1,3,14,18,15,17,4,7,23,2,13,16,6,5,8,11,10,21,19,9,22,12,20/E:(1,2)(5,6)(7,8)/rA:25nCCCCCCCCOCCOCCCCCCClOCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s10;s20;d21;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClO4 |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9264 |
Area: | 539.394 |
Solvation: | -2.55841 |
Coulombic: | -38.2967 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.799 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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