ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5996637

Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

5996637

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H17ClN4O4/c1-12-4-6-13(7-5-12)18-22-19(29-23-18)17-3-2-10-24(17)20(26)15-9-8-14(25(27)28)11-16(15)21/h4-9,11,17H,2-3,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,3,7,4,6,22,21,16,24,2,5,23,20,25,13,8,10,18,26,9,12,17,27,19,28,29,11/E:(4,5)(6,7)(27,28)/CRV:25.5/rA:29cCCCCCCCCNCONCCCCNCOCCCCCCClN+OO-/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;s25;s23;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClN₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	6.72543
Area:	619.305
Solvation:	-8.7572
Coulombic:	-40.708

Bond Count [?]

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

Chemical Properties

Molecular Weight:	412.826
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.86
LogP (Chemaxon):	4.43

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