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Chemical ID: 4159972
Chemical ID:
4159972
Name [?]:
2-(3-ethylphenoxy)-N-(2-methyl-5-nitro-phenyl)-acetamide
SMILES [?]:
CCc1cccc(c1)OCC(=O)Nc2cc(ccc2C)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H18N2O4/c1-3-13-5-4-6-15(9-13)23-11-17(20)18-16-10-14(19(21)22)8-7-12(16)2/h4-10H,3,11H2,1-2H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,20,2,5,4,6,18,17,8,15,10,19,3,16,7,14,11,13,21,12,22,23,9/E:(21,22)/CRV:19.5/rA:23nCCCCCCCCOCCONCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s16;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.54794 |
Area: | 537.144 |
Solvation: | -8.88066 |
Coulombic: | -40.5281 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 314.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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