Chemical ID: 7454312

Cc1ccccc1CSc2nnc(o2)CC[NH3+]
Chemical ID:
7454312
Name [?]:
2-[5-(o-tolylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethylammonium
SMILES [?]:
Cc1ccccc1CSc2nnc(o2)CC[NH3+]
InChi [?]:
InChI=1/C12H15N3OS/c1-9-4-2-3-5-10(9)8-17-12-15-14-11(16-12)6-7-13/h2-5H,6-8,13H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,15,16,8,2,7,13,10,17,12,11,14,9/rA:17nCCCCCCCCSCNNCOCCN+/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;s10s13;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H16N3OS+
All Atoms:33
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:-31.3146
Area:454.316
Solvation:-42.6725
Coulombic:29.9032
Bond Count [?]
All:18
Single:13
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:250.341
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.86
LogP (Chemaxon):1.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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