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Chemical ID: 4821021
Chemical ID:
4821021
Name [?]:
None
SMILES [?]:
CCCSc1nc2c(c3c(s2)CSC(C3)(C)C)c(=O)n1c4ccccc4
InChi [?]:
InChI=1/C20H22N2OS3/c1-4-10-24-19-21-17-16(14-11-20(2,3)25-12-15(14)26-17)18(23)22(19)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,17,2,24,23,25,22,26,3,15,12,21,9,10,8,7,18,5,14,6,20,19,4,13,11/E:(2,3)(6,7)(8,9)/rA:26nCCCSCNCCCCSCSCCCCCONCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s8;d9;s7s10;s10;s12;s13;s9s14;s14;s14;s8;d18;s5s18;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2OS3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0614 |
Area: | 587.804 |
Solvation: | -1.6337 |
Coulombic: | -26.9839 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.6 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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