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Chemical ID: 5988291

COc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5988291

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H20N4O5/c1-29-18-8-4-14(5-9-18)19-22-20(30-23-19)15-10-12-24(13-11-15)21(26)16-2-6-17(7-3-16)25(27)28/h2-9,15H,10-13H2,1H3

InChi Info:

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

ZAP Information [?]

Total:	6.00343
Area:	635.477
Solvation:	-9.88348
Coulombic:	-47.5439

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:	3.64
LogP (Chemaxon):	3.18

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

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

Chemical Mix	Source	External ID	Descriptor	Value