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Chemical ID: 7454312
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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