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Chemical ID: 5589067
Chemical ID:
5589067
Name [?]:
N-[2-(1-adamantyl)ethyl]-7-chloro-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2cccc(c2oc1C(=O)NCCC34CC5CC(C3)CC(C5)C4)Cl
InChi [?]:
InChI=1/C22H26ClNO2/c1-13-17-3-2-4-18(23)20(17)26-19(13)21(25)24-6-5-22-10-14-7-15(11-22)9-16(8-14)12-22/h2-4,14-16H,5-12H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,15,14,19,22,24,21,17,25,2,20,18,23,3,7,10,8,11,16,26,13,12,9/E:(7,8,9)(10,11,12)(14,15,16)/rA:26nCCCCCCCCOCCONCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClNO2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.548 |
Area: | 567.243 |
Solvation: | -1.63304 |
Coulombic: | -34.1881 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 371.9 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.92 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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