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Chemical ID: 6849113

Chemical ID:

6849113

Name [?]:

ethyl 4-(2-hydroxyethylamino)-6-methoxy-1H-quinoline-3-carboxylate

SMILES [?]:

CCOC(=O)c1c[nH+]c2ccc(cc2c1NCCO)OC

InChi [?]:

InChI=1/C15H18N2O4/c1-3-21-15(19)12-9-17-13-5-4-10(20-2)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:1,21,2,11,10,17,18,13,7,12,14,6,9,15,4,16,8,19,5,20,3/rA:21nCCOCOCCN+CCCCCCCNCCOOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s12;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₂O₄₊
All Atoms:	40
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-26.3487
Area:	482.521
Solvation:	-38.4118
Coulombic:	-40.4537

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	291.322
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.77
LogP (Chemaxon):	1.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value