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Chemical ID: 4817449
Chemical ID:
4817449
Name [?]:
methyl 5-[(4-methyl-2-nitro-phenoxy)methyl]furan-2-carboxylate
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])OCc2ccc(o2)C(=O)OC
InChi [?]:
InChI=1/C14H13NO6/c1-9-3-5-12(11(7-9)15(17)18)20-8-10-4-6-13(21-10)14(16)19-2/h3-7H,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,3,14,4,15,7,12,2,13,6,5,16,18,8,19,9,10,20,11,17/E:(17,18)/CRV:15.5/rA:21nCCCCCCCN+OO-OCCCCCOCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;d13;s14;d15;s13s16;s16;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO6 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.17908 |
Area: | 496.87 |
Solvation: | -11.2427 |
Coulombic: | -45.7565 |
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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