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Chemical ID: 4723277
Chemical ID:
4723277
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(nn2)nn4c(=O)cc(nc4n3)C(F)(F)F
InChi [?]:
InChI=1/C13H5F3N6O/c14-13(15,16)8-5-9(23)22-12(17-8)18-10-6-3-1-2-4-7(6)19-20-11(10)21-22/h1-5H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,5,4,16,13,7,8,18,20,21,22,23,17,19,10,9,11,12,14/E:(14,15,16)/rA:23nCCCCCCCCNNNNCOCCNCNCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4d9;d8;s11;s12;d13;s13;d15;s16;s12d17;d7s18;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H5F3N6O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.65333 |
Area: | 444.856 |
Solvation: | -3.46807 |
Coulombic: | -50.6222 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 318.214 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.33 |
LogP (Chemaxon): | 1.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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