Chemical ID: 7193552

COc1ccc(c(c1)C[NH2+]CCc2cccc(c2)F)OC
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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