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Chemical ID: 4087105
Chemical ID:
4087105
Name [?]:
N-(3-nitrophenyl)-2-(4-tert-butylphenoxy)-acetamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCC(=O)Nc2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H20N2O4/c1-18(2,3)13-7-9-16(10-8-13)24-12-17(21)19-14-5-4-6-15(11-14)20(22)23/h4-11H,12H2,1-3H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,17,19,6,10,7,9,21,12,5,16,20,8,13,2,15,22,14,23,24,11/E:(1,2,3)(7,8)(9,10)(22,23)/CRV:20.5/rA:24nCCCCCCCCCCOCCONCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.04677 |
Area: | 552.766 |
Solvation: | -9.77238 |
Coulombic: | -40.214 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.26 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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