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Chemical ID: 4676590

Chemical ID:

4676590

Name [?]:

ethyl 4-hydroxy-8-nitro-quinoline-3-carboxylate

SMILES [?]:

CCOC(=O)c1cnc2c(c1O)cccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C12H10N2O5/c1-2-19-12(16)8-6-13-10-7(11(8)15)4-3-5-9(10)14(17)18/h3-6H,2H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,14,13,15,7,10,6,16,9,11,4,8,17,12,5,18,19,3/E:(17,18)/CRV:14.5/rA:19nCCOCOCCNCCCOCCCCN+OO-/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;d10;s13;d14;d9s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀N₂O₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	1.54896
Area:	432.189
Solvation:	-9.25576
Coulombic:	-50.238

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	262.218
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.83
LogP (Chemaxon):	2.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value