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Chemical ID: 4707979
Chemical ID:
4707979
Name [?]:
3-chloro-9-(trifluoromethyl)-1,2,7,8-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
c1cc(nn2c1nnc2C(F)(F)F)Cl
InChi [?]:
InChI=1/C6H2ClF3N4/c7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h1-2H
InChi Info:
AuxInfo=1/0/N:2,1,3,6,9,10,14,11,12,13,7,8,4,5/E:(8,9,10)/rA:14nCCCNNCNNCCFFFCl/rB:d1;s2;d3;s4;s1s5;d6;s7;s5d8;s9;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H2ClF3N4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.60715 |
Area: | 335.566 |
Solvation: | -1.78199 |
Coulombic: | -31.0633 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 222.555 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.71 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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