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Chemical ID: 4772102
Chemical ID:
4772102
Name [?]:
4-(1-piperidyl)-7-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
c1cc(ccc1c2nnc3n2nc(cc3)N4CCCCC4)C(F)(F)F
InChi [?]:
InChI=1/C17H16F3N5/c18-17(19,20)13-6-4-12(5-7-13)16-22-21-14-8-9-15(23-25(14)16)24-10-2-1-3-11-24/h4-9H,1-3,10-11H2
InChi Info:
AuxInfo=1/0/N:19,18,20,1,5,2,4,15,14,17,21,6,3,10,13,7,22,23,24,25,9,8,12,16,11/E:(2,3)(4,5)(6,7)(10,11)(18,19,20)/rA:25nCCCCCCCNNCNNCCCNCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s13;s16;s17;s18;s19;s16s20;s3;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F3N5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0592 |
Area: | 502.787 |
Solvation: | -2.51044 |
Coulombic: | -37.9031 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.52 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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