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Chemical ID: 5988551
Chemical ID:
5988551
Name [?]:
(4-nitrophenyl)-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-methanone
SMILES [?]:
c1ccc(cc1)c2nc(on2)C3CCCN(C3)C(=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H18N4O4/c25-20(15-8-10-17(11-9-15)24(26)27)23-12-4-7-16(13-23)19-21-18(22-28-19)14-5-2-1-3-6-14/h1-3,5-6,8-11,16H,4,7,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,21,25,22,24,15,17,4,20,12,23,7,9,18,8,11,16,26,19,27,28,10/E:(2,3)(5,6)(8,9)(10,11)(26,27)/CRV:24.5/rA:28cCCCCCCCNCONCCCCNCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;s16;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.81529 |
Area: | 600.159 |
Solvation: | -8.18868 |
Coulombic: | -41.9233 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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