Chemical ID: 5388370

CN1CCN(CC1)C(=O)CS(=O)(=O)c2ccccc2[N+](=O)[O-]
Chemical ID:
5388370
Name [?]:
1-(4-methylpiperazin-1-yl)-2-(2-nitrophenyl)sulfonyl-ethanone
SMILES [?]:
CN1CCN(CC1)C(=O)CS(=O)(=O)c2ccccc2[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,3,7,4,6,10,19,14,8,2,5,20,9,21,22,12,13,11/E:(6,7)(8,9)(18,19)(20,21)/CRV:16.5,22.6/rA:22nCNCCNCCCOCSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;d11;d11;s11;s14;d15;s16;d17;d14s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17N3O5S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:1.48145
Area:485.263
Solvation:-10.6501
Coulombic:-31.4406
Bond Count [?]
All:23
Single:16
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:327.357
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:0.0
LogP (Chemaxon):-1.33

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Descriptor Annotations

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