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Chemical ID: 7221672
Chemical ID:
7221672
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3nc(nn3cn2)COc4ccc(cc4)F
InChi [?]:
InChI=1/C16H11FN4O/c17-11-5-7-12(8-6-11)22-9-15-19-16-13-3-1-2-4-14(13)18-10-21(16)20-15/h1-8,10H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,18,20,17,21,14,12,19,16,5,4,9,7,22,13,8,10,11,15/E:(5,6)(7,8)/rA:22nCCCCCCCNCNNCNCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s11;s4d12;s9;s14;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11FN4O |
All Atoms: | 33 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.03364 |
Area: | 475.101 |
Solvation: | -3.84389 |
Coulombic: | -29.3766 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.07 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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