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Chemical ID: 5279798

COc1ccc(cc1)C2=CC(n3c(ncn3)N2)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5279798

Name [?]:

4-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene

SMILES [?]:

COc1ccc(cc1)C2=CC(n3c(ncn3)N2)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H15N5O3/c1-26-15-8-4-12(5-9-15)16-10-17(22-18(21-16)19-11-20-22)13-2-6-14(7-3-13)23(24)25/h2-11,17H,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,19,23,5,7,20,22,4,8,10,15,6,18,21,3,9,11,13,14,16,17,12,24,25,26,2/E:(2,3)(4,5)(6,7)(8,9)(24,25)/CRV:23.5/rA:26cCOCCCCCCCCCNCNCNNCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s12;d13;s14;s12d15;s9s13;s11;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅N₅O₃
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	4.76297
Area:	550.407
Solvation:	-8.99721
Coulombic:	-43.1801

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	349.344
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.7
LogP (Chemaxon):	2.75

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