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Chemical ID: 5988532
Chemical ID:
5988532
Name [?]:
[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(2,4-dimethoxyphenyl)-methanone
SMILES [?]:
COc1ccc(c(c1)OC)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H22ClN3O4/c1-28-17-7-8-18(19(13-17)29-2)22(27)26-11-9-15(10-12-26)21-24-20(25-30-21)14-3-5-16(23)6-4-14/h3-8,13,15H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,25,29,26,28,4,5,15,17,14,18,8,24,16,27,3,6,7,21,19,11,30,20,22,13,12,2,9,23/E:(3,4)(5,6)(9,10)(11,12)/rA:30nCOCCCCCCOCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6258 |
Area: | 656.138 |
Solvation: | -5.77765 |
Coulombic: | -43.4549 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.881 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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