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Chemical ID: 7117307
Chemical ID:
7117307
Name [?]:
(4-aminophenyl)sulfonyl-(2,6-dimethoxypyrimidin-4-yl)-azanide
SMILES [?]:
COc1cc(nc(n1)OC)[N-]S(=O)(=O)c2ccc(cc2)N
InChi [?]:
InChI=1/C12H13N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3/q-1
InChi Info:
AuxInfo=1/0/N:1,10,17,19,16,20,4,18,15,5,3,7,21,6,8,11,13,14,2,9,12/E:(3,4)(5,6)(17,18)/CRV:16-1,21.6/rA:21nCOCCCNCNOCN-SOOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;d12;s12;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N4O4S- |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.2694 |
Area: | 486.158 |
Solvation: | -36.4233 |
Coulombic: | -19.6989 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.322 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.96 |
LogP (Chemaxon): | 0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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