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Chemical ID: 4344766
Chemical ID:
4344766
Name [?]:
2-(4-bromo-3-methyl-phenoxy)-N-(2-methoxyethyl)acetamide
SMILES [?]:
Cc1cc(ccc1Br)OCC(=O)NCCOC
InChi [?]:
InChI=1/C12H16BrNO3/c1-9-7-10(3-4-11(9)13)17-8-12(15)14-5-6-16-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,17,5,6,14,15,3,10,2,4,7,11,8,13,12,16,9/rA:17nCCCCCCCBrOCCONCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.44501 |
Area: | 464.194 |
Solvation: | -5.15984 |
Coulombic: | -35.8681 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.164 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.94 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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