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Chemical ID: 6282692

COc1ccc(cc1)c2nnc(o2)NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6282692

Name [?]:

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)-prop-2-enamide

SMILES [?]:

COc1ccc(cc1)c2nnc(o2)NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H14N4O5/c1-26-15-9-5-13(6-10-15)17-20-21-18(27-17)19-16(23)11-4-12-2-7-14(8-3-12)22(24)25/h2-11H,1H3,(H,19,21,23)

InChi Info:

AuxInfo=1/1/N:1,20,24,18,5,7,21,23,4,8,17,19,6,22,3,15,9,12,14,10,11,25,16,26,27,2,13/E:(2,3)(5,6)(7,8)(9,10)(24,25)/CRV:22.5/rA:27nCOCCCCCCCNNCONCOCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₄N₄O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.25188
Area:	578.497
Solvation:	-9.21056
Coulombic:	-55.9155

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	366.328
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.31
LogP (Chemaxon):	3.16

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