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Chemical ID: 7459334
Chemical ID:
7459334
Name [?]:
2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethylammonium
SMILES [?]:
c1ccc(c(c1)CSc2nnc(o2)CC[NH3+])Cl
InChi [?]:
InChI=1/C11H12ClN3OS/c12-9-4-2-1-3-8(9)7-17-11-15-14-10(16-11)5-6-13/h1-4H,5-7,13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,7,5,4,12,9,17,16,11,10,13,8/rA:17nCCCCCCCSCNNCOCCN+Cl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13ClN3OS+ |
All Atoms: | 30 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.9517 |
Area: | 462.3 |
Solvation: | -42.5092 |
Coulombic: | 29.2729 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.759 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.05 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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