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Chemical ID: 3968186
Chemical ID:
3968186
Name [?]:
10-hydroxy-8-methyl-7,7-dioxo-N-(2-pyridyl)-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,9,11-tetraene-9-carboxamide
SMILES [?]:
CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3ccccn3
InChi [?]:
InChI=1/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
InChi Info:
AuxInfo=1/1/N:1,7,8,20,21,6,9,19,22,5,10,18,3,4,15,23,17,2,14,16,12,13,11/E:(21,22)/CRV:23.6/rA:23cCNCCCCCCCCSOOOCONCCCCCN/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s2s10;d11;d11;s4;s3;d15;s15;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3O4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.1688 |
Area: | 483.233 |
Solvation: | -3.91203 |
Coulombic: | -49.7244 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.348 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.65 |
LogP (Chemaxon): | -0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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