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Chemical ID: 4815387
Chemical ID:
4815387
Name [?]:
ethyl 8-chloro-4-(2-dimethylaminoethylamino)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1NCCN(C)C)cccc2Cl
InChi [?]:
InChI=1/C16H20ClN3O2/c1-4-22-16(21)12-10-19-15-11(6-5-7-13(15)17)14(12)18-8-9-20(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,17,2,19,18,20,13,14,7,10,6,21,11,9,4,22,12,8,15,5,3/E:(2,3)/rA:22nCCOCOCCNCCCNCCNCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;s14;s15;s15;d10;s18;d19;d9s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20ClN3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2729 |
Area: | 529.318 |
Solvation: | -2.96001 |
Coulombic: | -41.5529 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.802 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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