ChemicalDetail: Details for an Individual Chemical

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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value