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Chemical ID: 7121264
Chemical ID:
7121264
Name [?]:
(3-bromo-4-methoxy-phenyl)methyl-cyclohexyl-ammonium
SMILES [?]:
COc1ccc(cc1Br)C[NH2+]C2CCCCC2
InChi [?]:
InChI=1/C14H20BrNO/c1-17-14-8-7-11(9-13(14)15)10-16-12-5-3-2-4-6-12/h7-9,12,16H,2-6,10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,5,4,7,10,6,12,8,3,9,11,2/E:(3,4)(5,6)/rA:17nCOCCCCCCBrCN+CCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21BrNO+ |
All Atoms: | 38 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.325 |
Area: | 448.686 |
Solvation: | -35.5422 |
Coulombic: | 27.6645 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.227 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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