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Chemical ID: 6693659
Chemical ID:
6693659
Name [?]:
7-methyl-4-[3-(trifluoromethyl)phenyl]-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
Cc1nnc2n1nc(cc2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,9,10,16,2,11,15,8,5,17,18,19,20,3,4,7,6/E:(14,15,16)/rA:20nCCNNCNNCCCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;d7;s8;s5d9;s8;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9F3N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12759 |
Area: | 426.925 |
Solvation: | -2.54555 |
Coulombic: | -29.0711 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 278.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.26 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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