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Chemical ID: 5682909
Chemical ID:
5682909
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)c4cccc(c4)F
InChi [?]:
InChI=1/C17H15FN2/c18-12-5-3-4-11(10-12)16-17-14(8-9-19-16)13-6-1-2-7-15(13)20-17/h1-7,10,16,19-20H,8-9H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,6,3,13,12,19,14,18,5,7,4,10,8,20,11,9/rA:20cCCCCCCCCNCN+CCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s7s12;s10;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16FN2+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.2133 |
Area: | 433.266 |
Solvation: | -36.045 |
Coulombic: | 21.641 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 267.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.2 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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