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Chemical ID: 4527976
Chemical ID:
4527976
Name [?]:
8-amino-5-(trifluoromethyl)-2,6,7,9,10-pentazabicyclo[5.3.0]deca-3,5,8,10-tetraen-3-ol
SMILES [?]:
C1=C(Nc2nnc(n2N=C1C(F)(F)F)N)O
InChi [?]:
InChI=1/C6H5F3N6O/c7-6(8,9)2-1-3(16)11-5-13-12-4(10)15(5)14-2/h1,16H,(H2,10,12)(H,11,13)
InChi Info:
AuxInfo=1/1/N:1,10,2,7,4,11,12,13,14,15,3,6,5,9,8,16/E:(7,8,9)/rA:16nCCNCNNCNNCCFFFNO/rB:d1;s2;s3;d4;s5;d6;s4s7;s8;s1d9;s10;s11;s11;s11;s7;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H5F3N6O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.07205 |
Area: | 351.825 |
Solvation: | -2.72356 |
Coulombic: | -74.1164 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 234.139 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 2.29 |
LogP (Chemaxon): | 1.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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