ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5612064

Chemical ID:

5612064

Name [?]:

4-(4-chlorophenyl)-5-ethyl-thiazol-2-amine

SMILES [?]:

CCc1c(nc(s1)N)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C11H11ClN2S/c1-2-9-10(14-11(13)15-9)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H2,13,14)

InChi Info:

AuxInfo=1/1/N:1,2,10,14,11,13,9,12,3,4,6,15,8,5,7/E:(3,4)(5,6)/rA:15nCCCCNCSNCCCCCCCl/rB:s1;s2;d3;s4;d5;s3s6;s6;s4;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁ClN₂S
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18388
Area:	410.973
Solvation:	-1.09044
Coulombic:	-24.8369

Bond Count [?]

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

Chemical Properties

Molecular Weight:	238.737
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.77
LogP (Chemaxon):	3.59

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