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Chemical ID: 5668829
Chemical ID:
5668829
Name [?]:
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-ethyl-3-methyl-quinoline-4-carboxylate
SMILES [?]:
CCc1c(c(c2ccccc2n1)C(=O)OCC(=O)c3ccc[nH]3)C
InChi [?]:
InChI=1/C19H18N2O3/c1-3-14-12(2)18(13-7-4-5-8-15(13)21-14)19(23)24-11-17(22)16-9-6-10-20-16/h4-10,20H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,8,9,21,7,10,20,22,16,4,6,3,11,19,17,5,13,23,12,18,14,15/rA:24nCCCCCCCCCCCNCOOCCOCCCCNC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s5;d13;s13;s15;s16;d17;s17;d19;s20;d21;s19s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.51713 |
Area: | 539.863 |
Solvation: | -3.97944 |
Coulombic: | -43.9956 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 322.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.99 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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