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Chemical ID: 5988512
Chemical ID:
5988512
Name [?]:
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(3-nitrophenyl)-methanone
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H17ClN4O4/c21-16-6-4-13(5-7-16)18-22-19(29-23-18)14-8-10-24(11-9-14)20(26)15-2-1-3-17(12-15)25(27)28/h1-7,12,14H,8-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,28,25,27,14,16,13,17,4,23,15,3,26,5,20,18,10,29,19,21,12,7,11,8,9,22/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:25.5/rA:29nCCCCCCN+OO-CONCCCCCCNCNOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.52733 |
Area: | 632.693 |
Solvation: | -8.29001 |
Coulombic: | -41.4222 |
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: | 4.34 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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