ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5245750

Chemical ID:

5245750

Name [?]:

ethyl 5,8-dihydroxy[1,6]naphthyridine-7-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(cccn2)c(n1)O)O

InChi [?]:

InChI=1/C11H10N2O4/c1-2-17-11(16)8-9(14)7-6(10(15)13-8)4-3-5-12-7/h3-5,14H,2H2,1H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,2,11,10,12,9,8,6,7,14,4,13,15,17,16,5,3/rA:17nCCOCOCCCCCCCNCNOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;s8d12;d9;d6s14;s14;s7;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.97033
Area:	402.496
Solvation:	-4.09208
Coulombic:	-62.5346

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	234.208
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.8
LogP (Chemaxon):	1.89

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value