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Chemical ID: 6701137

Chemical ID:

6701137

Name [?]:

ethyl 3-methyl-5-(1H-pyridin-5-yl)-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxylate

SMILES [?]:

CCOC(=O)C1=C(Nc2nnnn2C1c3ccc[nH+]c3)C

InChi [?]:

InChI=1/C13H14N6O2/c1-3-21-12(20)10-8(2)15-13-16-17-18-19(13)11(10)9-5-4-6-14-7-9/h4-7,11H,3H2,1-2H3,(H,15,16,18)/p+1

InChi Info:

AuxInfo=1/1/N:1,21,2,17,16,18,20,7,15,6,14,4,9,19,8,10,11,12,13,5,3/rA:21cCCOCOCCNCNNNNCCCCCN+CC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s6s13;s14;s15;d16;s17;d18;d15s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₆O₂₊
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.174
Area:	452.898
Solvation:	-35.4965
Coulombic:	-25.8794

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	287.297
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	0.27
LogP (Chemaxon):	-0.21

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