ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5093037

Chemical ID:

5093037

Name [?]:

[4-(4-chlorophenyl)-5-methyl-thiazol-2-yl]methanamine

SMILES [?]:

Cc1c(nc(s1)CN)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C11H11ClN2S/c1-7-11(14-10(6-13)15-7)8-2-4-9(12)5-3-8/h2-5H,6,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,14,11,13,7,2,9,12,5,3,15,8,4,6/E:(2,3)(4,5)/rA:15nCCCNCSCNCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s5;s7;s3;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:	8.92867
Area:	417.07
Solvation:	-1.49809
Coulombic:	-19.4752

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:	2.09
LogP (Chemaxon):	2.37

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