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Chemical ID: 4798507
Chemical ID:
4798507
Name [?]:
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILES [?]:
CCc1ccc2c(c1)c(cc(=O)o2)CN3CCN(CC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H26N2O3/c1-3-17-4-9-22-21(14-17)18(15-23(26)28-22)16-24-10-12-25(13-11-24)19-5-7-20(27-2)8-6-19/h4-9,14-15H,3,10-13,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,4,22,26,23,25,5,16,20,17,19,8,10,14,3,9,21,24,7,6,11,15,18,12,27,13/E:(5,6)(7,8)(10,11)(12,13)/rA:28nCCCCCCCCCCCOOCNCCNCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;d11;s6s11;s9;s14;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3717 |
Area: | 599.418 |
Solvation: | -4.61378 |
Coulombic: | -37.8631 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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