Chemical ID: 4099551

c1ccc2c(c1)ncn2c3c(nc4nccn4n3)C(F)(F)F
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

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Descriptor Annotations

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