ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4413292

Chemical ID:

4413292

Name [?]:

1-[2-(4-chlorophenyl)sulfanylethyl]-4-methyl-piperazine

SMILES [?]:

CN1CCN(CC1)CCSc2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H19ClN2S/c1-15-6-8-16(9-7-15)10-11-17-13-4-2-12(14)3-5-13/h2-5H,6-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,15,12,16,3,7,4,6,8,9,14,11,17,2,5,10/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCNCCNCCCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉ClN₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1914
Area:	471.031
Solvation:	-1.58433
Coulombic:	-12.3174

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	270.822
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.82
LogP (Chemaxon):	2.75

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