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Chemical ID: 5681213
Chemical ID:
5681213
Name [?]:
1-(2-furyl)but-3-enyl-phenethyl-ammonium
SMILES [?]:
C=CCC(c1ccco1)[NH2+]CCc2ccccc2
InChi [?]:
InChI=1/C16H19NO/c1-2-7-15(16-10-6-13-18-16)17-12-11-14-8-4-3-5-9-14/h2-6,8-10,13,15,17H,1,7,11-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,7,3,14,18,6,12,11,8,13,4,5,10,9/E:(4,5)(8,9)/rA:18cCCCCCCCCON+CCCCCCCC/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s4;s10;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20NO+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.3082 |
Area: | 470.021 |
Solvation: | -32.0587 |
Coulombic: | 23.116 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 242.336 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.19 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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