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Chemical ID: 6725562

Chemical ID:

6725562

Name [?]:

2-(2,3,5,6-tetrahydropyrazin-1-yl)benzothiazole

SMILES [?]:

c1ccc2c(c1)nc(s2)N3CC[NH2+]CC3

InChi [?]:

InChI=1/C11H13N3S/c1-2-4-10-9(3-1)13-11(15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,14,11,15,5,4,8,13,7,10,9/E:(5,6)(7,8)/rA:15nCCCCCCNCSNCCN+CC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;s13;s10s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄N₃S+
All Atoms:	29
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.9223
Area:	378.718
Solvation:	-35.3903
Coulombic:	21.6756

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	220.315
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	1.54
LogP (Chemaxon):	2.79

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