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Chemical ID: 6875334
Chemical ID:
6875334
Name [?]:
4,8-dimethyl-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)C)C
InChi [?]:
InChI=1/C15H14N2OS/c1-9-4-6-11(7-5-9)12-10(2)19-14-13(12)15(18)17(3)8-16-14/h4-8H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,18,3,7,4,6,16,2,9,5,8,12,11,13,17,15,14,10/E:(4,5)(6,7)/rA:19nCCCCCCCCCSCCCONCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s9;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2OS |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.99535 |
Area: | 435.678 |
Solvation: | -1.89661 |
Coulombic: | -23.0923 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 270.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.34 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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