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Chemical ID: 5161642
Chemical ID:
5161642
Name [?]:
3-(2-furyl)-N-tert-butyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide
SMILES [?]:
CC(C)(C)NC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccco3
InChi [?]:
InChI=1/C16H15F3N4O2/c1-15(2,3)21-14(24)10-8-13-20-9(11-5-4-6-25-11)7-12(16(17,18)19)23(13)22-10/h4-8H,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,22,24,13,9,12,8,21,14,10,6,2,17,18,19,20,11,5,16,15,7,25/E:(1,2,3)(17,18,19)/rA:25nCCCCNCOCCCNCCCNNCFFFCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;d11;s12;d13;s10s14;d8s15;s14;s17;s17;s17;s12;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15F3N4O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.94798 |
Area: | 524.392 |
Solvation: | -3.16181 |
Coulombic: | -59.5649 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.43 |
LogP (Chemaxon): | 2.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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