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Chemical ID: 5573868
Chemical ID:
5573868
Name [?]:
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxo-ethyl] 2-methylquinoline-4-carboxylate
SMILES [?]:
CCOC(=O)c1c(c([nH]c1C)C(=O)COC(=O)c2cc(nc3c2cccc3)C)C
InChi [?]:
InChI=1/C22H22N2O5/c1-5-28-22(27)19-13(3)20(24-14(19)4)18(25)11-29-21(26)16-10-12(2)23-17-9-7-6-8-15(16)17/h6-10,24H,5,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,29,11,2,25,26,24,27,19,14,20,7,10,23,18,22,12,6,8,16,4,21,9,13,17,5,3,15/rA:29nCCOCOCCCNCCCOCOCOCCCNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s25;s22d26;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8748 |
Area: | 639.282 |
Solvation: | -4.10729 |
Coulombic: | -63.644 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.421 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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