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Chemical ID: 7221394
Chemical ID:
7221394
Name [?]:
None
SMILES [?]:
COc1cc(ccc1OC(F)F)c2nc3c4ccccc4ncn3n2
InChi [?]:
InChI=1/C17H12F2N4O2/c1-24-14-8-10(6-7-13(14)25-17(18)19)15-21-16-11-4-2-3-5-12(11)20-9-23(16)22-15/h2-9,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,6,7,4,23,5,16,21,8,3,13,15,10,11,12,22,14,25,24,2,9/E:(18,19)/rA:25nCOCCCCCCOCFFCNCCCCCCCNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s10;s5;s13;d14;s15;s16;d17;s18;d19;d16s20;s21;d22;s15s23;d13s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12F2N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.97746 |
Area: | 507.878 |
Solvation: | -4.71948 |
Coulombic: | -45.3402 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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