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Chemical ID: 6855770
Chemical ID:
6855770
Name [?]:
7-methyl-2-phenyl-3-(pyrrolidin-1-ylcarbonylmethoxy)chromen-4-one
SMILES [?]:
Cc1ccc2c(c1)oc(c(c2=O)OCC(=O)N3CCCC3)c4ccccc4
InChi [?]:
InChI=1/C22H21NO4/c1-15-9-10-17-18(13-15)27-21(16-7-3-2-4-8-16)22(20(17)25)26-14-19(24)23-11-5-6-12-23/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,19,20,23,27,3,4,18,21,7,14,2,22,5,6,15,11,9,10,17,16,12,13,8/E:(3,4)(5,6)(7,8)(11,12)/rA:27nCCCCCCCOCCCOOCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s5s10;d11;s10;s13;s14;d15;s15;s17;s18;s19;s17s20;s9;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO4 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64855 |
Area: | 570.854 |
Solvation: | -4.62281 |
Coulombic: | -43.2364 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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