Chemical ID: 4772102

c1cc(ccc1c2nnc3n2nc(cc3)N4CCCCC4)C(F)(F)F
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

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Descriptor Annotations

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