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Chemical ID: 6131092
Chemical ID:
6131092
Name [?]:
7,8-dimethyl-5-[3-(trifluoromethyl)phenoxy]-9-thia-2,4-diazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILES [?]:
Cc1c(sc2c1c(ncn2)Oc3cccc(c3)C(F)(F)F)C
InChi [?]:
InChI=1/C15H11F3N2OS/c1-8-9(2)22-14-12(8)13(19-7-20-14)21-11-5-3-4-10(6-11)15(16,17)18/h3-7H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,14,15,13,17,9,2,3,16,12,6,7,5,18,19,20,21,8,10,11,4/E:(16,17,18)/rA:22nCCCSCCCNCNOCCCCCCCFFFC/rB:s1;d2;s3;s4;s2s5;d6;s7;d8;d5s9;s7;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53329 |
Area: | 468.265 |
Solvation: | -2.17334 |
Coulombic: | -39.1519 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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