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Chemical ID: 5161652
Chemical ID:
5161652
Name [?]:
3-(2-furyl)-N-(2-methoxyethyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide
SMILES [?]:
COCCNC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccco3
InChi [?]:
InChI=1/C15H13F3N4O3/c1-24-6-4-19-14(23)10-8-13-20-9(11-3-2-5-25-11)7-12(15(16,17)18)22(13)21-10/h2-3,5,7-8H,4,6H2,1H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,23,22,4,24,3,13,9,12,8,21,14,10,6,17,18,19,20,5,11,16,15,7,2,25/E:(16,17,18)/rA:25nCOCCNCOCCCNCCCNNCFFFCCCCO/rB:s1;s2;s3;s4;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: | C15H13F3N4O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42797 |
Area: | 539.17 |
Solvation: | -5.05129 |
Coulombic: | -66.5208 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 354.284 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.94 |
LogP (Chemaxon): | 1.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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