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Chemical ID: 5567530

Chemical ID:

5567530

Name [?]:

ethyl 1-(4-nitrophenyl)triazole-4-carboxylate

SMILES [?]:

CCOC(=O)c1cn(nn1)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H10N4O4/c1-2-19-11(16)10-7-14(13-12-10)8-3-5-9(6-4-8)15(17)18/h3-7H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,12,16,13,15,7,11,14,6,4,10,9,8,17,5,18,19,3/E:(3,4)(5,6)(17,18)/CRV:15.5/rA:19nCCOCOCCNNNCCCCCCN+OO-/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6d9;s8;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₄O₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.51222
Area:	462.052
Solvation:	-8.03907
Coulombic:	-35.0217

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	262.222
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.61
LogP (Chemaxon):	1.61

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