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Chemical ID: 6734997
Chemical ID:
6734997
Name [?]:
benzyl-(2-furylmethyl)ammonium
SMILES [?]:
c1ccc(cc1)C[NH2+]Cc2ccco2
InChi [?]:
InChI=1/C12H13NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13H,9-10H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,11,13,7,9,4,10,8,14/E:(2,3)(5,6)/rA:14nCCCCCCCN+CCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;s10s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14NO+ |
All Atoms: | 28 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.8603 |
Area: | 383.61 |
Solvation: | -34.4506 |
Coulombic: | 27.5151 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 188.246 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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