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Chemical ID: 6282857

COc1cc(cc(c1)OC)c2nnc(o2)NC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6282857

Name [?]:

N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-nitro-benzamide

SMILES [?]:

COc1cc(cc(c1)OC)c2nnc(o2)NC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C17H14N4O6/c1-25-13-7-11(8-14(9-13)26-2)16-19-20-17(27-16)18-15(22)10-4-3-5-12(6-10)21(23)24/h3-9H,1-2H3,(H,18,20,22)

InChi Info:

AuxInfo=1/1/N:1,10,21,20,22,24,4,6,8,19,5,23,3,7,17,11,14,16,12,13,25,18,26,27,2,9,15/E:(1,2)(7,8)(13,14)(23,24)(25,26)/CRV:21.5/rA:27nCOCCCCCCOCCNNCONCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s12;d13;s11s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄N₄O₆
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	3.44827
Area:	585.849
Solvation:	-11.198
Coulombic:	-59.8688

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	370.316
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.95
LogP (Chemaxon):	2.32

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value