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Chemical ID: 7221590
Chemical ID:
7221590
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)c4ccc(cc4)OC(F)F
InChi [?]:
InChI=1/C16H10F2N4O/c17-16(18)23-11-7-5-10(6-8-11)14-20-15-12-3-1-2-4-13(12)19-9-22(15)21-14/h1-9,16H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,15,19,16,18,12,14,17,5,4,9,7,21,22,23,13,8,10,11,20/E:(5,6)(7,8)(17,18)/rA:23nCCCCCCCNCNNCNCCCCCCOCFF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10F2N4O |
All Atoms: | 33 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58958 |
Area: | 472.765 |
Solvation: | -3.22955 |
Coulombic: | -38.8686 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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