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Chemical ID: 5988732
Chemical ID:
5988732
Name [?]:
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-methyl-3-nitro-phenyl)-methanone
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H19FN4O4/c1-13-5-6-15(12-18(13)26(28)29)21(27)25-11-3-2-4-17(25)20-23-19(24-30-20)14-7-9-16(22)10-8-14/h5-10,12,17H,2-4,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,3,4,25,29,26,28,14,6,2,24,5,27,18,7,21,19,11,30,20,22,13,8,12,9,10,23/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:30cCCCCCCCN+OO-CONCCCCCCNCNOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s13s17;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19FN4O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.57329 |
Area: | 604.497 |
Solvation: | -9.53915 |
Coulombic: | -44.7582 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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