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Chemical ID: 4188291
Chemical ID:
4188291
Name [?]:
8-methyl-N-[3-(trifluoromethyl)phenyl]-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene-9-carboxamide
SMILES [?]:
Cc1c(n2ccccc2n1)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C16H12F3N3O/c1-10-14(22-8-3-2-7-13(22)20-10)15(23)21-12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,7,6,16,17,15,8,5,19,2,18,14,9,3,11,20,21,22,23,10,13,4,12/E:(17,18,19)/rA:23nCCCNCCCCCNCONCCCCCCCFFF/rB:s1;d2;s3;s4;d5;s6;d7;s4s8;s2d9;s3;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12F3N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.25389 |
Area: | 481.556 |
Solvation: | -2.78502 |
Coulombic: | -52.3912 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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