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Chemical ID: 5988599
Chemical ID:
5988599
Name [?]:
(2-chloro-4-nitro-phenyl)-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-methanone
SMILES [?]:
c1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H17ClN4O4/c21-16-12-14(25(27)28)9-10-15(16)20(26)24-11-5-4-8-17(24)19-22-18(23-29-19)13-6-2-1-3-7-13/h1-3,6-7,9-10,12,17H,4-5,8,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,14,15,3,5,13,22,21,16,24,4,23,20,25,12,7,9,18,26,8,11,17,27,19,28,29,10/E:(2,3)(6,7)(27,28)/CRV:25.5/rA:29cCCCCCCCNCONCCCCCNCOCCCCCCClN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;s13;s14;s15;s12s16;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: | 5.74336 |
Area: | 596.526 |
Solvation: | -9.16978 |
Coulombic: | -40.4049 |
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: | 4.78 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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