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Chemical ID: 5848649
Chemical ID:
5848649
Name [?]:
2-(4-bromo-3,5-dimethyl-phenoxy)-N-(2-hydroxyethyl)acetamide
SMILES [?]:
Cc1cc(cc(c1Br)C)OCC(=O)NCCO
InChi [?]:
InChI=1/C12H16BrNO3/c1-8-5-10(6-9(2)12(8)13)17-7-11(16)14-3-4-15/h5-6,15H,3-4,7H2,1-2H3,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,9,15,16,3,5,11,2,6,4,12,7,8,14,17,13,10/E:(1,2)(5,6)(8,9)/rA:17nCCCCCCCBrCOCCONCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.53421 |
Area: | 454.516 |
Solvation: | -4.8287 |
Coulombic: | -44.4958 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.164 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.65 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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