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Chemical ID: 7121196
Chemical ID:
7121196
Name [?]:
(5-bromo-2-methoxy-phenyl)methyl-(2-methoxy-1-methyl-ethyl)-ammonium
SMILES [?]:
CC(COC)[NH2+]Cc1cc(ccc1OC)Br
InChi [?]:
InChI=1/C12H18BrNO2/c1-9(8-15-2)14-7-10-6-11(13)4-5-12(10)16-3/h4-6,9,14H,7-8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,15,11,12,9,7,3,2,8,10,13,16,6,4,14/rA:16cCCCOCN+CCCCCCCOCBr/rB:s1;s2;s3;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19BrNO2+ |
All Atoms: | 35 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.3595 |
Area: | 436.727 |
Solvation: | -31.2777 |
Coulombic: | 15.3853 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.189 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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