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Chemical ID: 4099551
Chemical ID:
4099551
Name [?]:
4-benzoimidazol-1-yl-3-(trifluoromethyl)-2,5,6,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
c1ccc2c(c1)ncn2c3c(nc4nccn4n3)C(F)(F)F
InChi [?]:
InChI=1/C13H7F3N6/c14-13(15,16)10-11(20-22-6-5-17-12(22)19-10)21-7-18-8-3-1-2-4-9(8)21/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,16,8,5,4,11,10,13,19,20,21,22,14,7,12,18,9,17/E:(14,15,16)/rA:22nCCCCCCNCNCCNCNCCNNCFFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;d11;s12;d13;s14;d15;s13s16;d10s17;s11;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7F3N6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.7974 |
Area: | 426.817 |
Solvation: | -2.87303 |
Coulombic: | -48.3859 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.79 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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