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Chemical ID: 4398640
Chemical ID:
4398640
Name [?]:
methyl 3-[2-(4-nitrophenoxy)acetyl]aminobenzoate
SMILES [?]:
COC(=O)c1cccc(c1)NC(=O)COc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H14N2O6/c1-23-16(20)11-3-2-4-12(9-11)17-15(19)10-24-14-7-5-13(6-8-14)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,7,6,8,18,20,17,21,10,14,5,9,19,16,12,3,11,22,13,4,23,24,2,15/E:(5,6)(7,8)(21,22)/CRV:18.5/rA:24nCOCOCCCCCCNCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O6 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.68339 |
Area: | 547.924 |
Solvation: | -11.0147 |
Coulombic: | -57.4703 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 330.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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