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Chemical ID: 5641264
Chemical ID:
5641264
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C21H24N2OS2/c1-21(2,3)14-10-8-13(9-11-14)12-25-20-22-18(24)17-15-6-4-5-7-16(15)26-19(17)23-20/h8-11H,4-7,12H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,24,26,23,7,9,6,10,11,8,5,18,19,17,15,21,13,2,14,22,16,12,20/E:(1,2,3)(8,9)(10,11)/rA:26nCCCCCCCCCCCSCNCOCCCSCNCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;d15;s15;s17;d18;s19;d17s20;d13s21;s19;s23;s24;s18s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2OS2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3478 |
Area: | 594.142 |
Solvation: | -1.50573 |
Coulombic: | -30.7521 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.56 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.43 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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