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Chemical ID: 6742361
Chemical ID:
6742361
Name [?]:
2-(4-bromo-3-methyl-phenoxy)-N-[2-(1,3-dihydrobenzoimidazol-2-yl)ethyl]acetamide
SMILES [?]:
Cc1cc(ccc1Br)OCC(=O)NCCc2[nH]c3ccccc3[nH+]2
InChi [?]:
InChI=1/C18H18BrN3O2/c1-12-10-13(6-7-14(12)19)24-11-18(23)20-9-8-17-21-15-4-2-3-5-16(15)22-17/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,5,6,15,14,3,10,2,4,7,18,23,16,11,8,13,17,24,12,9/E:(2,3)(4,5)(15,16)(21,22)/rA:24nCCCCCCCBrOCCONCCCNCCCCCCN+/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;d16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19BrN3O2+ |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.5403 |
Area: | 574.165 |
Solvation: | -34.8944 |
Coulombic: | -34.0977 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.266 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.46 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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