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Chemical ID: 6193854

Chemical ID:

6193854

Name [?]:

1-(2,5-dibromophenyl)sulfonyl-4-methyl-piperidine

SMILES [?]:

CC1CCN(CC1)S(=O)(=O)c2cc(ccc2Br)Br

InChi [?]:

InChI=1/C12H15Br2NO2S/c1-9-4-6-15(7-5-9)18(16,17)12-8-10(13)2-3-11(12)14/h2-3,8-9H,4-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,15,3,7,4,6,12,2,13,16,11,18,17,5,9,10,8/E:(4,5)(6,7)(16,17)/CRV:18.6/rA:18nCCCCNCCSOOCCCCCCBrBr/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅Br₂NO₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.24294
Area:	436.928
Solvation:	-1.68025
Coulombic:	-8.23705

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	397.127
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.08
LogP (Chemaxon):	3.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value