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Chemical ID: 7260272
Chemical ID:
7260272
Name [?]:
1-(2-bromophenyl)sulfonyl-4-ethyl-piperazine
SMILES [?]:
CCN1CCN(CC1)S(=O)(=O)c2ccccc2Br
InChi [?]:
InChI=1/C12H17BrN2O2S/c1-2-14-7-9-15(10-8-14)18(16,17)12-6-4-3-5-11(12)13/h3-6H,2,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,4,8,5,7,17,12,18,3,6,10,11,9/E:(7,8)(9,10)(16,17)/CRV:18.6/rA:18nCCNCCNCCSOOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17BrN2O2S |
All Atoms: | 35 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.51692 |
Area: | 426.731 |
Solvation: | -2.15135 |
Coulombic: | -13.0369 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.246 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.97 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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