ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6176382

Chemical ID:

6176382

Name [?]:

[4-(4-methoxyphenyl)-5-methyl-3H-thiazol-2-ylidene]ammonium

SMILES [?]:

Cc1c([nH]c(=[NH2+])s1)c2ccc(cc2)OC

InChi [?]:

InChI=1/C11H12N2OS/c1-7-10(13-11(12)15-7)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H2,12,13)/p+1

InChi Info:

AuxInfo=1/1/N:1,15,9,13,10,12,2,8,11,3,5,6,4,14,7/E:(3,4)(5,6)/rA:15nCCCNCN+SCCCCCCOC/rB:s1;d2;s3;s4;d5;s2s5;s3;s8;d9;s10;d11;d8s12;s11;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃N₂OS+
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	-31.0267
Area:	393.64
Solvation:	-40.8677
Coulombic:	-18.6829

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	221.3
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	2.14
LogP (Chemaxon):	2.27

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