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Chemical ID: 6117830

Chemical ID:

6117830

Name [?]:

ethyl 2-amino-3-(propylcarbamoyl)-1,4,5,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene-7-carboxylate

SMILES [?]:

CCCNC(=O)c1c(n2cnc(c2nn1)C(=O)OCC)N

InChi [?]:

InChI=1/C12H16N6O3/c1-3-5-14-11(19)7-9(13)18-6-15-8(10(18)17-16-7)12(20)21-4-2/h6H,3-5,13H2,1-2H3,(H,14,19)

InChi Info:

AuxInfo=1/1/N:1,20,2,19,3,10,7,12,8,13,5,16,21,4,11,15,14,9,6,17,18/rA:21nCCCNCOCCNCNCCNNCOOCCN/rB:s1;s2;s3;s4;d5;s5;d7;s8;s9;d10;s11;s9d12;s13;s7d14;s12;d16;s16;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₆O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.74217
Area:	497.094
Solvation:	-2.68517
Coulombic:	-75.5093

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	292.294
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.04
LogP (Chemaxon):	-1.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value