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Chemical ID: 4629583
Chemical ID:
4629583
Name [?]:
methyl 4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
Cc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)OC)C(F)(F)F
InChi [?]:
InChI=1/C16H12F3N3O2/c1-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24-2/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,4,6,9,14,2,5,8,15,10,12,17,21,22,23,24,13,16,11,18,19/E:(3,4)(5,6)(17,18,19)/rA:24nCCCCCCCCCCNCNCCNCOOCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s11;d8s12;d12;s14;s11d15;s15;d17;s17;s19;s10;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12F3N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33673 |
Area: | 507.421 |
Solvation: | -3.3488 |
Coulombic: | -50.5798 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.39 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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