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Chemical ID: 5262892
Chemical ID:
5262892
Name [?]:
(4-aminophenyl)sulfonyl-(4,6-dimethyl-3H-pyrimidin-2-yl)-ammonium
SMILES [?]:
Cc1cc(nc([nH+]1)[NH2+]S(=O)(=O)c2ccc(cc2)N)C
InChi [?]:
InChI=1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/p+2
InChi Info:
AuxInfo=1/1/N:1,19,14,16,13,17,3,2,4,15,12,6,18,7,5,8,10,11,9/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/CRV:19.6/rA:19nCCCCNCN+N+SOOCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N4O2S+2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -106.103 |
Area: | 457.863 |
Solvation: | -117.55 |
Coulombic: | 91.5095 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.347 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 0.46 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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