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Chemical ID: 5996658

Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])C

Chemical ID:

5996658

Name [?]:

(4-methyl-3-nitro-phenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])C

InChi [?]:

InChI=1/C21H20N4O4/c1-13-5-8-15(9-6-13)19-22-20(29-23-19)17-4-3-11-24(17)21(26)16-10-7-14(2)18(12-16)25(27)28/h5-10,12,17H,3-4,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,15,14,3,7,22,4,6,21,16,25,2,23,5,20,13,24,8,10,18,9,12,17,26,19,27,28,11/E:(5,6)(8,9)(27,28)/CRV:25.5/rA:29cCCCCCCCCNCONCCCCNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	7.54651
Area:	609.44
Solvation:	-7.68948
Coulombic:	-42.4889

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	392.408
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.46
LogP (Chemaxon):	4.37

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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