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Chemical ID: 5658278
Chemical ID:
5658278
Name [?]:
acetonyl 6-(4-chlorophenyl)-8-methyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)OCC(=O)C
InChi [?]:
InChI=1/C16H13ClN2O3S/c1-9(20)8-22-16(21)14-7-13-10(2)18-19(15(13)23-14)12-5-3-11(17)4-6-12/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:23,1,12,14,11,15,4,20,21,2,13,10,3,5,7,17,16,9,8,22,18,19,6/E:(3,4)(5,6)/rA:23nCCCCCSCNNCCCCCCClCOOCCOC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s13;s5;d17;s17;s19;s20;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN2O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55748 |
Area: | 557.422 |
Solvation: | -4.37807 |
Coulombic: | -31.3187 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 348.805 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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