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Chemical ID: 5788196

Chemical ID:

5788196

Name [?]:

ethyl 4-(2-ethoxycarbonylethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

SMILES [?]:

CCOC(=O)CCc1c(c([nH]c1C)C(=O)OCC)C

InChi [?]:

InChI=1/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,18,19,13,2,17,7,6,9,12,8,4,10,14,11,5,15,3,16/rA:19nCCOCOCCCCCNCCCOOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d8s11;s12;s10;d14;s14;s16;s17;s9;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁NO₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.77079
Area:	499.63
Solvation:	-2.71996
Coulombic:	-49.0604

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	267.321
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.83
LogP (Chemaxon):	1.59

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