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Chemical ID: 5988424
Chemical ID:
5988424
Name [?]:
benzo[1,3]dioxol-5-yl-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone
SMILES [?]:
c1cc(cc(c1)Cl)c2nc(on2)C3CCN(CC3)C(=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C21H18ClN3O4/c22-16-3-1-2-14(10-16)19-23-20(29-24-19)13-6-8-25(9-7-13)21(26)15-4-5-17-18(11-15)28-12-27-17/h1-5,10-11,13H,6-9,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,14,18,15,17,4,26,28,13,3,21,5,24,25,8,10,19,7,9,12,16,20,29,27,11/E:(6,7)(8,9)/rA:29nCCCCCCClCNCONCCCNCCCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18ClN3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2819 |
Area: | 622.328 |
Solvation: | -4.27626 |
Coulombic: | -46.0006 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.838 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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