Chemical ID: 7449240

CC(C)C(c1nnc(o1)SCc2c(cccc2Cl)Cl)[NH3+]
Chemical ID:
7449240
Name [?]:
[1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methyl-propyl]ammonium
SMILES [?]:
CC(C)C(c1nnc(o1)SCc2c(cccc2Cl)Cl)[NH3+]
InChi [?]:
InChI=1/C13H15Cl2N3OS/c1-7(2)11(16)12-17-18-13(19-12)20-6-8-9(14)4-3-5-10(8)15/h3-5,7,11H,6,16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,15,14,16,11,2,12,13,17,4,5,8,19,18,20,6,7,9,10/E:(1,2)(4,5)(9,10)(14,15)/rA:20cCCCCCNNCOSCCCCCCCClClN+/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16Cl2N3OS+
All Atoms:36
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:-25.9708
Area:516.607
Solvation:-38.886
Coulombic:27.6227
Bond Count [?]
All:21
Single:16
Double:5
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:333.257
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.69
LogP (Chemaxon):3.67

Name Annotations

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Descriptor Annotations

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