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Chemical ID: 4778257
Chemical ID:
4778257
Name [?]:
None
SMILES [?]:
CC1c2nc3ccccc3n2CN(CO1)c4ccc(cc4)F
InChi [?]:
InChI=1/C17H16FN3O/c1-12-17-19-15-4-2-3-5-16(15)21(17)10-20(11-22-12)14-8-6-13(18)7-9-14/h2-9,12H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,8,6,9,18,20,17,21,12,14,2,19,16,5,10,3,22,4,13,11,15/E:(6,7)(8,9)/rA:22cCCCNCCCCCCNCNCOCCCCCCF/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s11;s12;s13;s2s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16FN3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.89191 |
Area: | 465.768 |
Solvation: | -4.75231 |
Coulombic: | -30.86 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 297.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.11 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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