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Chemical ID: 5090498

Chemical ID:

5090498

Name [?]:

ethyl 2,4-diethoxy-3,5,9-triazabicyclo[4.3.0]nona-2,4,7,10-tetraene-8-carboxylate

SMILES [?]:

CCOc1c2c(cc([nH]2)C(=O)OCC)nc(n1)OCC

InChi [?]:

InChI=1/C13H17N3O4/c1-4-18-11-10-8(15-13(16-11)20-6-3)7-9(14-10)12(17)19-5-2/h7,14H,4-6H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,14,20,2,13,19,7,6,8,5,4,10,16,9,15,17,11,3,12,18/rA:20nCCOCCCCCNCOOCCNCNOCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s8;d10;s10;s12;s13;s6;d15;d4s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇N₃O₄
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.0837
Area:	494.069
Solvation:	-3.26801
Coulombic:	-62.2764

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	279.292
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.47
LogP (Chemaxon):	1.93

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