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Chemical ID: 5988447
Chemical ID:
5988447
Name [?]:
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-3,3-dimethyl-butan-1-one
SMILES [?]:
CC(C)(C)CC(=O)N1CCCC(C1)c2nc(no2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H24ClN3O2/c1-19(2,3)11-16(24)23-10-4-5-14(12-23)18-21-17(22-25-18)13-6-8-15(20)9-7-13/h6-9,14H,4-5,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,10,11,20,24,21,23,9,5,13,19,12,22,6,16,14,2,25,15,17,8,7,18/E:(1,2,3)(6,7)(8,9)/rA:25cCCCCCCONCCCCCCNCNOCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s8s12;s12;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24ClN3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2045 |
Area: | 583.001 |
Solvation: | -2.37053 |
Coulombic: | -29.6618 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.866 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.79 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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