ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7246170

Chemical ID:

7246170

Name [?]:

2-(4-pyridylmethyl)benzothiazole

SMILES [?]:

c1ccc2c(c1)nc(s2)Cc3ccncc3

InChi [?]:

InChI=1/C13H10N2S/c1-2-4-12-11(3-1)15-13(16-12)9-10-5-7-14-8-6-10/h1-8H,9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,12,16,13,15,10,11,5,4,8,14,7,9/E:(5,6)(7,8)/rA:16nCCCCCCNCSCCCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₂S
All Atoms:	26
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.16434
Area:	401.196
Solvation:	-1.86557
Coulombic:	-11.4011

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	226.298
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.07
LogP (Chemaxon):	2.99

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