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Chemical ID: 4149596
Chemical ID:
4149596
Name [?]:
isopropyl 4-[2-(4-nitrophenoxy)acetyl]aminobenzoate
SMILES [?]:
CC(C)OC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N2O6/c1-12(2)26-18(22)13-3-5-14(6-4-13)19-17(21)11-25-16-9-7-15(8-10-16)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,3,8,12,9,11,20,22,19,23,16,2,7,10,21,18,14,5,13,24,15,6,25,26,17,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:20.5/rA:26nCCCOCOCCCCCCNCOCOCCCCCCN+OO-/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.25776 |
Area: | 598.028 |
Solvation: | -10.6929 |
Coulombic: | -58.1917 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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