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Chemical ID: 4774204
Chemical ID:
4774204
Name [?]:
2-benzylsulfanyl-5-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]-1,3,4-oxadiazole
SMILES [?]:
c1ccc(cc1)CSc2nnc(o2)CCCCc3nnc(o3)SCc4ccccc4
InChi [?]:
InChI=1/C22H22N4O2S2/c1-3-9-17(10-4-1)15-29-21-25-23-19(27-21)13-7-8-14-20-24-26-22(28-20)30-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChi Info:
AuxInfo=1/0/N:1,28,2,6,27,29,15,16,3,5,26,30,14,17,7,24,4,25,12,18,9,21,11,19,10,20,13,22,8,23/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:30nCCCCCCCSCNNCOCCCCCNNCOSCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;s16;s17;d18;s19;d20;s18s21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O2S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.6279 |
Area: | 726.608 |
Solvation: | -2.53727 |
Coulombic: | -32.5455 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 438.568 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.91 |
LogP (Chemaxon): | 5.01 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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