ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5103045

Chemical ID:

5103045

Name [?]:

ethyl 4,6-difluoro-3-formyl-1H-indole-2-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c([nH]1)cc(cc2F)F)C=O

InChi [?]:

InChI=1/C12H9F2NO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,13,11,17,12,7,14,9,8,6,4,16,15,10,18,5,3/rA:18nCCOCOCCCCNCCCCFFCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d9;s11;d12;d8s13;s14;s12;s7;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉F₂NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	5.17767
Area:	403.592
Solvation:	-4.91213
Coulombic:	-42.711

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.202
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.48
LogP (Chemaxon):	2.06

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