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Chemical ID: 5258873
Chemical ID:
5258873
Name [?]:
ethyl 1-ethyl-4-oxo-7-pyrrol-1-yl-quinoline-3-carboxylate
SMILES [?]:
CCn1cc(c(=O)c2c1cc(cc2)n3cccc3)C(=O)OCC
InChi [?]:
InChI=1/C18H18N2O3/c1-3-19-12-15(18(22)23-4-2)17(21)14-8-7-13(11-16(14)19)20-9-5-6-10-20/h5-12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,22,16,17,12,13,15,18,10,4,11,8,5,9,6,19,3,14,7,20,21/E:(5,6)(9,10)/rA:23nCCNCCCOCCCCCCNCCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;s6;s3s8;d9;s10;d11;d8s12;s11;s14;d15;s16;s14d17;s5;d19;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41549 |
Area: | 513.501 |
Solvation: | -3.42203 |
Coulombic: | -38.5259 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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