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Chemical ID: 7193552
Chemical ID:
7193552
Name [?]:
(2,5-dimethoxyphenyl)methyl-[2-(3-fluorophenyl)ethyl]ammonium
SMILES [?]:
COc1ccc(c(c1)C[NH2+]CCc2cccc(c2)F)OC
InChi [?]:
InChI=1/C17H20FNO2/c1-20-16-6-7-17(21-2)14(11-16)12-19-9-8-13-4-3-5-15(18)10-13/h3-7,10-11,19H,8-9,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,15,14,16,4,5,12,11,18,8,9,13,7,17,3,6,19,10,2,20/rA:21nCOCCCCCCCN+CCCCCCCCFOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21FNO2+ |
All Atoms: | 42 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.3801 |
Area: | 506.908 |
Solvation: | -36.0528 |
Coulombic: | 14.9637 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 290.353 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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