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Chemical ID: 5988259

COc1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5988259

Name [?]:

[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-nitrophenyl)-methanone

SMILES [?]:

COc1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H20N4O5/c1-29-17-11-7-14(8-12-17)19-22-20(30-23-19)18-4-2-3-13-24(18)21(26)15-5-9-16(10-6-15)25(27)28/h5-12,18H,2-4,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,17,15,23,27,5,7,24,26,4,8,18,6,22,25,3,14,9,11,20,10,13,19,28,21,29,30,2,12/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:25.5/rA:30cCOCCCCCCCNCONCCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₄O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	5.2939
Area:	615.164
Solvation:	-10.0852
Coulombic:	-47.9456

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	408.407
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.07
LogP (Chemaxon):	3.58

Name Annotations

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

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