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Chemical ID: 6703917
Chemical ID:
6703917
Name [?]:
ethyl 8-methyl-4-(1H-pyridin-5-ylmethylamino)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(cccc2c1NCc3ccc[nH+]c3)C
InChi [?]:
InChI=1/C19H19N3O2/c1-3-24-19(23)16-12-22-17-13(2)6-4-8-15(17)18(16)21-11-14-7-5-9-20-10-14/h4-10,12H,3,11H2,1-2H3,(H,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,12,20,11,19,13,21,23,17,7,10,18,14,6,9,15,4,22,16,8,5,3/rA:24nCCOCOCCNCCCCCCCNCCCCCN+CC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N3O2+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9349 |
Area: | 526.963 |
Solvation: | -34.109 |
Coulombic: | -28.9602 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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