ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4736169

Chemical ID:

4736169

Name [?]:

6-chloro-2-piperazin-1-yl-benzothiazole

SMILES [?]:

c1cc2c(cc1Cl)sc(n2)N3CCNCC3

InChi [?]:

InChI=1/C11H12ClN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2

InChi Info:

AuxInfo=1/0/N:1,2,13,15,12,16,5,6,3,4,9,7,14,10,11,8/E:(3,4)(5,6)/rA:16nCCCCCCClSCNNCCNCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s3d9;s9;s11;s12;s13;s14;s11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂ClN₃S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87581
Area:	415.81
Solvation:	-1.51943
Coulombic:	-22.6821

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	253.752
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.17
LogP (Chemaxon):	3.3

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