ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6699217

Chemical ID:

6699217

Name [?]:

ethyl 7-bromo-4-oxo-1H-quinoline-3-carboxylate

SMILES [?]:

CCOC(=O)c1c[nH]c2cc(ccc2c1=O)Br

InChi [?]:

InChI=1/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-5-7(13)3-4-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,12,13,10,7,11,14,6,9,15,4,17,8,16,5,3/rA:17nCCOCOCCNCCCCCCCOBr/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s6s14;d15;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀BrNO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.8827
Area:	421.852
Solvation:	-2.66359
Coulombic:	-38.6487

Bond Count [?]

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

Chemical Properties

Molecular Weight:	296.117
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.86
LogP (Chemaxon):	2.68

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