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Chemical ID: 6847020
Chemical ID:
6847020
Name [?]:
[2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-chromen-3-yl] propanoate
SMILES [?]:
CCC(=O)Oc1c(=O)c2cc(cc(c2oc1c3ccc(cc3)OC)C)C
InChi [?]:
InChI=1/C21H20O5/c1-5-17(22)25-21-18(23)16-11-12(2)10-13(3)19(16)26-20(21)14-6-8-15(24-4)9-7-14/h6-11H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,25,24,2,18,22,19,21,12,10,11,13,17,20,9,3,7,14,16,6,4,8,23,5,15/E:(6,7)(8,9)/rA:26nCCCOOCCOCCCCCCOCCCCCCCOCCC/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d6s15;s16;s17;d18;s19;d20;d17s21;s20;s23;s13;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O5 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.037 |
Area: | 556.959 |
Solvation: | -3.88701 |
Coulombic: | -43.6681 |
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: | 4.57 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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