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Chemical ID: 5278117
Chemical ID:
5278117
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)c2nc3c4cnn(c4ncn3n2)c5ccc(cc5)F)O
InChi [?]:
InChI=1/C18H11FN6O/c19-11-5-7-12(8-6-11)25-17-14(9-21-25)18-22-16(23-24(18)10-20-17)13-3-1-2-4-15(13)26/h1-10,26H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,21,23,20,24,11,16,22,19,5,10,4,7,14,9,25,15,12,8,18,17,13,26/E:(5,6)(7,8)/rA:26nCCCCCCCNCCCNNCNCNNCCCCCCFO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s10;d11;s12;d10s13;s14;d15;s9s16;d7s17;s13;s19;d20;s21;d22;d19s23;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11FN6O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1459 |
Area: | 523.466 |
Solvation: | -3.94075 |
Coulombic: | -42.835 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 346.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.21 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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