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Chemical ID: 7151388
Chemical ID:
7151388
Name [?]:
4-(2-furyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene
SMILES [?]:
c1cc(oc1)C2CC(n3c(ccn3)N2)C(F)(F)F
InChi [?]:
InChI=1/C11H10F3N3O/c12-11(13,14)9-6-7(8-2-1-5-18-8)16-10-3-4-15-17(9)10/h1-5,7,9,16H,6H2
InChi Info:
AuxInfo=1/0/N:1,2,11,12,5,7,6,3,8,10,15,16,17,18,13,14,9,4/E:(12,13,14)/rA:18cCCCOCCCCNCCCNNCFFF/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;s9d12;s6s10;s8;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10F3N3O |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.16893 |
Area: | 376.44 |
Solvation: | -4.24207 |
Coulombic: | -39.2825 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.212 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.86 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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