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Chemical ID: 5431414
Chemical ID:
5431414
Name [?]:
N-[4-(1-adamantyl)phenyl]-7-chloro-3-methyl-benzofuran-2-carboxamide
SMILES [?]:
Cc1c2cccc(c2oc1C(=O)Nc3ccc(cc3)C45CC6CC(C4)CC(C6)C5)Cl
InChi [?]:
InChI=1/C26H26ClNO2/c1-15-21-3-2-4-22(27)24(21)30-23(15)25(29)28-20-7-5-19(6-8-20)26-12-16-9-17(13-26)11-18(10-16)14-26/h2-8,16-18H,9-14H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,16,18,15,19,23,26,28,25,21,29,2,24,22,27,17,14,3,7,10,8,11,20,30,13,12,9/E:(5,6)(7,8)(9,10,11)(12,13,14)(16,17,18)/rA:30nCCCCCCCCOCCONCCCCCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26ClNO2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.51 |
Area: | 615.535 |
Solvation: | -1.87839 |
Coulombic: | -34.3521 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.943 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.79 |
LogP (Chemaxon): | 6.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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