Chemical ID: 4527976

C1=C(Nc2nnc(n2N=C1C(F)(F)F)N)O
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

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