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Chemical ID: 5996658
Chemical ID:
5996658
Name [?]:
(4-methyl-3-nitro-phenyl)-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-methanone
SMILES [?]:
Cc1ccc(cc1)c2nc(on2)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H20N4O4/c1-13-5-8-15(9-6-13)19-22-20(29-23-19)17-4-3-11-24(17)21(26)16-10-7-14(2)18(12-16)25(27)28/h5-10,12,17H,3-4,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,15,14,3,7,22,4,6,21,16,25,2,23,5,20,13,24,8,10,18,9,12,17,26,19,27,28,11/E:(5,6)(8,9)(27,28)/CRV:25.5/rA:29cCCCCCCCCNCONCCCCNCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;s15;s13s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.54651 |
Area: | 609.44 |
Solvation: | -7.68948 |
Coulombic: | -42.4889 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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