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Chemical ID: 4594973
Chemical ID:
4594973
Name [?]:
2-[2-(1-adamantyl)-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile
SMILES [?]:
Cc1cc(nc(c1C#N)SCC(=O)C23CC4CC(C2)CC(C4)C3)C
InChi [?]:
InChI=1/C20H24N2OS/c1-12-3-13(2)22-19(17(12)10-21)24-11-18(23)20-7-14-4-15(8-20)6-16(5-14)9-20/h3,14-16H,4-9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,3,17,20,22,19,15,23,8,11,2,4,18,16,21,7,12,6,14,9,5,13,10/E:(4,5,6)(7,8,9)(14,15,16)/rA:24nCCCCNCCCNSCCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6492 |
Area: | 533.799 |
Solvation: | -2.69582 |
Coulombic: | -16.9046 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.483 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.83 |
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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