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Chemical ID: 4176724
Chemical ID:
4176724
Name [?]:
1-[3-(4-bromophenoxy)propyl]imidazole
SMILES [?]:
c1cc(ccc1OCCCn2ccnc2)Br
InChi [?]:
InChI=1/C12H13BrN2O/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
InChi Info:
AuxInfo=1/0/N:9,2,4,1,5,13,10,12,8,15,3,6,16,14,11,7/E:(2,3)(4,5)/rA:16nCCCCCCOCCCNCCNCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;d12;s13;s11d14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13BrN2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.74046 |
Area: | 433.698 |
Solvation: | -3.10199 |
Coulombic: | -17.9827 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.148 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.15 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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