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Chemical ID: 6835225
Chemical ID:
6835225
Name [?]:
4-acetonyl-7-(4-ethoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)C
InChi [?]:
InChI=1/C17H16N2O3S/c1-3-22-13-6-4-12(5-7-13)14-9-23-16-15(14)17(21)19(10-18-16)8-11(2)20/h4-7,9-10H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,6,8,5,9,20,11,18,21,7,4,10,14,13,15,19,17,22,16,3,12/E:(4,5)(6,7)/rA:23nCCOCCCCCCCCSCCCONCNCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O3S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02166 |
Area: | 517.058 |
Solvation: | -4.90479 |
Coulombic: | -35.4295 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.03 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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