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Chemical ID: 6497757
Chemical ID:
6497757
Name [?]:
[4-(4,5-dimethoxy-2-methyl-phenyl)thiazol-2-yl]ammonium
SMILES [?]:
Cc1cc(c(cc1c2csc(n2)[NH3+])OC)OC
InChi [?]:
InChI=1/C12H14N2O2S/c1-7-4-10(15-2)11(16-3)5-8(7)9-6-17-12(13)14-9/h4-6H,1-3H3,(H2,13,14)/p+1
InChi Info:
AuxInfo=1/1/N:1,17,15,3,6,9,2,7,8,4,5,11,13,12,16,14,10/rA:17nCCCCCCCCCSCNN+OCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;s8d11;s11;s5;s14;s4;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N2O2S+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.495 |
Area: | 426.384 |
Solvation: | -45.1546 |
Coulombic: | 29.3488 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 251.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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