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Chemical ID: 5996762
Chemical ID:
5996762
Name [?]:
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2-naphthyl)methanone
SMILES [?]:
c1ccc2cc(ccc2c1)C(=O)N3CCCC3c4nc(no4)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C23H18ClN3O2/c24-19-11-9-16(10-12-19)21-25-22(29-26-21)20-6-3-13-27(20)23(28)18-8-7-15-4-1-2-5-17(15)14-18/h1-2,4-5,7-12,14,20H,3,6,13H2
InChi Info:
AuxInfo=1/0/N:1,2,15,10,3,16,8,7,24,28,25,27,14,5,9,23,4,6,26,17,20,18,11,29,19,21,13,12,22/E:(9,10)(11,12)/rA:29cCCCCCCCCCCCONCCCCCNCNOCCCCCCCl/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s11;s13;s14;s15;s13s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5762 |
Area: | 615.65 |
Solvation: | -2.815 |
Coulombic: | -33.092 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.861 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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