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Chemical ID: 5988259
Chemical ID:
5988259
Name [?]:
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-nitrophenyl)-methanone
SMILES [?]:
COc1ccc(cc1)c2nc(on2)C3CCCCN3C(=O)c4ccc(cc4)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H20N4O5/c1-29-17-11-7-14(8-12-17)19-22-20(30-23-19)18-4-2-3-13-24(18)21(26)15-5-9-16(10-6-15)25(27)28/h5-12,18H,2-4,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,23,27,5,7,24,26,4,8,18,6,22,25,3,14,9,11,20,10,13,19,28,21,29,30,2,12/E:(5,6)(7,8)(9,10)(11,12)(27,28)/CRV:25.5/rA:30cCOCCCCCCCNCONCCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s11;s14;s15;s16;s17;s14s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.2939 |
Area: | 615.164 |
Solvation: | -10.0852 |
Coulombic: | -47.9456 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.407 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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