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Chemical ID: 7448226
Chemical ID:
7448226
Name [?]:
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylammonium
SMILES [?]:
c1cc(c(cc1CSc2nnc(o2)CCCC[NH3+])Cl)Cl
InChi [?]:
InChI=1/C13H15Cl2N3OS/c14-10-5-4-9(7-11(10)15)8-20-13-18-17-12(19-13)3-1-2-6-16/h4-5,7H,1-3,6,8,16H2/p+1
InChi Info:
AuxInfo=1/1/N:15,16,14,1,2,17,5,7,6,3,4,12,9,20,19,18,11,10,13,8/rA:20nCCCCCCCSCNNCOCCCCN+ClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s9s12;s12;s14;s15;s16;s17;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16Cl2N3OS+ |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.0922 |
Area: | 554.542 |
Solvation: | -41.9558 |
Coulombic: | 27.1548 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.257 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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