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Chemical ID: 5994962

Cc1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)C=Cc4ccc(cc4)[N+](=O)[O-]

Chemical ID:

5994962

Name [?]:

3-(4-nitrophenyl)-1-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-prop-2-en-1-one

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)C=Cc4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H22N4O4/c1-16-5-10-18(11-6-16)22-24-23(31-25-22)20-4-2-3-15-26(20)21(28)14-9-17-7-12-19(13-8-17)27(29)30/h5-14,20H,2-4,15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,16,14,3,7,24,28,22,4,6,25,27,21,17,2,23,5,26,13,19,8,10,9,12,18,29,20,30,31,11/E:(5,6)(7,8)(10,11)(12,13)(29,30)/CRV:27.5/rA:31cCCCCCCCCNCONCCCCCNCOCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s18;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	6.25813
Area:	576.995
Solvation:	-8.16674
Coulombic:	-42.9135

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	418.445
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.86
LogP (Chemaxon):	4.89

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