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Chemical ID: 6519535
Chemical ID:
6519535
Name [?]:
8-[2-(2,4-dimethylphenyl)-2-oxo-ethylidene]-10-thia-7-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)C=C2C(=O)Sc3ccccc3N2
InChi [?]:
InChI=1/C18H15NO2S/c1-11-7-8-13(12(2)9-11)16(20)10-15-18(21)22-17-6-4-3-5-14(17)19-15/h3-10,19H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,19,18,20,17,3,4,7,11,2,6,5,21,12,9,16,13,22,10,14,15/rA:22nCCCCCCCCCOCCCOSCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;w11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s12s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.94385 |
Area: | 490.222 |
Solvation: | -3.31171 |
Coulombic: | -30.364 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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