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Chemical ID: 5368025
Chemical ID:
5368025
Name [?]:
[2-(5-chloro-2-thienyl)-2-oxo-ethyl] 2-(1-adamantyl)acetate
SMILES [?]:
c1cc(sc1C(=O)COC(=O)CC23CC4CC(C2)CC(C4)C3)Cl
InChi [?]:
InChI=1/C18H21ClO3S/c19-16-2-1-15(23-16)14(20)10-22-17(21)9-18-6-11-3-12(7-18)5-13(4-11)8-18/h1-2,11-13H,3-10H2
InChi Info:
AuxInfo=1/0/N:1,2,16,19,21,18,14,22,12,8,17,15,20,6,5,3,10,13,23,7,11,9,4/E:(3,4,5)(6,7,8)(11,12,13)/rA:23nCCCSCCOCOCOCCCCCCCCCCCCl/rB:s1;d2;s3;d1s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClO3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6454 |
Area: | 537.478 |
Solvation: | -2.79152 |
Coulombic: | -28.1467 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.876 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.98 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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