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Chemical ID: 6840377
Chemical ID:
6840377
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C21H22N2O2S2/c1-12(2)13-7-9-14(10-8-13)16(24)11-26-21-22-19(25)18-15-5-3-4-6-17(15)27-20(18)23-21/h7-10,12H,3-6,11H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,24,5,9,6,8,12,2,4,7,19,10,20,18,16,22,14,15,23,11,17,13,21/E:(1,2)(7,8)(9,10)/rA:27nCCCCCCCCCCOCSCNCOCCCSCNCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d18s21;d14s22;s20;s24;s25;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2S2 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6769 |
Area: | 614.35 |
Solvation: | -2.68189 |
Coulombic: | -37.2413 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.544 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.64 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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