Chemical ID: 5368025

c1cc(sc1C(=O)COC(=O)CC23CC4CC(C2)CC(C4)C3)Cl
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

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Descriptor Annotations

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