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Chemical ID: 6711617
Chemical ID:
6711617
Name [?]:
4-phenacyl-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)c4ccccc4
InChi [?]:
InChI=1/C20H14N2O2S/c23-17(15-9-5-2-6-10-15)11-22-13-21-19-18(20(22)24)16(12-25-19)14-7-3-1-4-8-14/h1-10,12-13H,11H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,17,8,15,4,20,7,18,11,10,12,16,14,19,13,9/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCCCCCCSCCCONCNCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84793 |
Area: | 533.264 |
Solvation: | -3.48368 |
Coulombic: | -32.2961 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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