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Chemical ID: 5621040
Chemical ID:
5621040
Name [?]:
1-(2-methyl-5-nitro-phenyl)sulfonylpiperidine
SMILES [?]:
Cc1ccc(cc1S(=O)(=O)N2CCCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H16N2O4S/c1-10-5-6-11(14(15)16)9-12(10)19(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,3,4,12,16,6,2,5,7,11,17,18,19,9,10,8/E:(3,4)(7,8)(15,16)(17,18)/CRV:14.5,19.6/rA:19nCCCCCCCSOONCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s8;s11;s12;s13;s14;s11s15;s5;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.39796 |
Area: | 435.84 |
Solvation: | -7.49804 |
Coulombic: | -17.7627 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.97 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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