ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5090045

Chemical ID:

5090045

Name [?]:

2-[4-(2,5-dimethylphenyl)thiazol-2-yl]ethanamine

SMILES [?]:

Cc1ccc(c(c1)c2csc(n2)CCN)C

InChi [?]:

InChI=1/C13H16N2S/c1-9-3-4-10(2)11(7-9)12-8-16-13(15-12)5-6-14/h3-4,7-8H,5-6,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,3,4,13,14,7,9,2,5,6,8,11,15,12,10/rA:16nCCCCCCCCCSCNCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;s8d11;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	9.36506
Area:	428.266
Solvation:	-1.3416
Coulombic:	-18.9484

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	232.346
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.64
LogP (Chemaxon):	2.98

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