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Chemical ID: 5822039
Chemical ID:
5822039
Name [?]:
2-(4-bromo-3-methyl-phenoxy)-1-morpholino-ethanone
SMILES [?]:
Cc1cc(ccc1Br)OCC(=O)N2CCOCC2
InChi [?]:
InChI=1/C13H16BrNO3/c1-10-8-11(2-3-12(10)14)18-9-13(16)15-4-6-17-7-5-15/h2-3,8H,4-7,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,14,18,15,17,3,10,2,4,7,11,8,13,12,16,9/E:(4,5)(6,7)/rA:18nCCCCCCCBrOCCONCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16BrNO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.11406 |
Area: | 451.706 |
Solvation: | -5.17859 |
Coulombic: | -31.2791 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 314.175 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.88 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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