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Chemical ID: 5988833

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

5988833

Name [?]:

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

SMILES [?]:

COc1cccc(c1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H19ClN4O5/c1-30-15-6-4-5-13(11-15)19-23-20(31-24-19)18-7-2-3-10-25(18)21(27)16-9-8-14(26(28)29)12-17(16)22/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,17,5,6,4,15,24,23,18,8,26,7,25,3,22,27,14,9,11,20,28,10,13,19,29,21,30,31,2,12/E:(28,29)/CRV:26.5/rA:31cCOCCCCCCCNCONCCCCCNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s25;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉ClN₄O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	5.28454
Area:	635.781
Solvation:	-10.61
Coulombic:	-46.3293

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.852
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.69
LogP (Chemaxon):	4.1

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