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Chemical ID: 4283601
Chemical ID:
4283601
Name [?]:
methyl 3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxylate
SMILES [?]:
COC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C15H10F3N3O2/c1-23-14(22)11-8-13-19-10(9-5-3-2-4-6-9)7-12(15(16,17)18)21(13)20-11/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,10,6,18,9,5,11,7,3,14,15,16,17,8,13,12,4,2/E:(3,4)(5,6)(16,17,18)/rA:23nCOCOCCCNCCCNNCFFFCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s9;d10;s7s11;d5s12;s11;s14;s14;s14;s9;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10F3N3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.78795 |
Area: | 486.401 |
Solvation: | -3.37208 |
Coulombic: | -50.8281 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.254 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.96 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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