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Chemical ID: 7460359
Chemical ID:
7460359
Name [?]:
[2-(1H-indol-3-yl)-1-[5-(o-tolylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]-ethyl]ammonium
SMILES [?]:
Cc1ccccc1CSc2nnc(o2)C(Cc3c[nH]c4c3cccc4)[NH3+]
InChi [?]:
InChI=1/C20H20N4OS/c1-13-6-2-3-7-14(13)12-26-20-24-23-19(25-20)17(21)10-15-11-22-18-9-5-4-8-16(15)18/h2-9,11,17,22H,10,12,21H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,4,5,23,24,3,6,22,25,16,18,8,2,7,17,21,15,20,13,10,26,19,12,11,14,9/rA:26cCCCCCCCCSCNNCOCCCCNCCCCCCN+/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s13;s15;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N4OS+ |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.8753 |
Area: | 589.36 |
Solvation: | -39.6093 |
Coulombic: | 17.9525 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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