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Chemical ID: 6849096
Chemical ID:
6849096
Name [?]:
ethyl 4-(2-hydroxyethylamino)-6-methyl-1H-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1c[nH+]c2ccc(cc2c1NCCO)C
InChi [?]:
InChI=1/C15H18N2O3/c1-3-20-15(19)12-9-17-13-5-4-10(2)8-11(13)14(12)16-6-7-18/h4-5,8-9,18H,3,6-7H2,1-2H3,(H,16,17)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,2,11,10,17,18,13,7,12,14,6,9,15,4,16,8,19,5,3/rA:20nCCOCOCCN+CCCCCCCNCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s12;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19N2O3+ |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.2109 |
Area: | 468.569 |
Solvation: | -35.9251 |
Coulombic: | -36.203 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.323 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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