Chemical ID: 7448226

c1cc(c(cc1CSc2nnc(o2)CCCC[NH3+])Cl)Cl
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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