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Chemical ID: 6733327
Chemical ID:
6733327
Name [?]:
(4-fluorophenyl)methyl-(3-pyridylmethyl)ammonium
SMILES [?]:
c1cc(cnc1)C[NH2+]Cc2ccc(cc2)F
InChi [?]:
InChI=1/C13H13FN2/c14-13-5-3-11(4-6-13)8-16-10-12-2-1-7-15-9-12/h1-7,9,16H,8,10H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,11,15,12,14,6,9,4,7,10,3,13,16,5,8/E:(3,4)(5,6)/rA:16nCCCCNCCN+CCCCCCCF/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14FN2+ |
All Atoms: | 30 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -27.9024 |
Area: | 408.923 |
Solvation: | -38.1255 |
Coulombic: | 29.7252 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 217.262 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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