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Chemical ID: 5161634
Chemical ID:
5161634
Name [?]:
3-(2-furyl)-N-isopropyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide
SMILES [?]:
CC(C)NC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccco3
InChi [?]:
InChI=1/C15H13F3N4O2/c1-8(2)19-14(23)10-7-13-20-9(11-4-3-5-24-11)6-12(15(16,17)18)22(13)21-10/h3-8H,1-2H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,12,8,2,11,7,20,13,9,5,16,17,18,19,4,10,15,14,6,24/E:(1,2)(16,17,18)/rA:24nCCCNCOCCCNCCCNNCFFFCCCCO/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s11;d12;s9s13;d7s14;s13;s16;s16;s16;s11;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13F3N4O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53122 |
Area: | 511.091 |
Solvation: | -3.24606 |
Coulombic: | -59.4975 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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