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Chemical ID: 6913588
Chemical ID:
6913588
Name [?]:
methyl 5-[(5-methyl-2-nitro-phenoxy)methyl]furan-2-carboxylate
SMILES [?]:
Cc1ccc(c(c1)OCc2ccc(o2)C(=O)OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H13NO6/c1-9-3-5-11(15(17)18)13(7-9)20-8-10-4-6-12(21-10)14(16)19-2/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,3,11,4,12,7,9,2,10,5,13,6,15,19,16,20,21,17,8,14/E:(17,18)/CRV:15.5/rA:21nCCCCCCCOCCCCCOCOOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;s10s13;s13;d15;s15;s17;s5;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO6 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.10516 |
Area: | 495.155 |
Solvation: | -11.2737 |
Coulombic: | -45.6965 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 291.256 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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