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Chemical ID: 4815783
Chemical ID:
4815783
Name [?]:
5-[(4-methyl-2-nitro-phenoxy)methyl]furan-2-carboxylic acid
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])OCc2ccc(o2)C(=O)O
InChi [?]:
InChI=1/C13H11NO6/c1-8-2-4-11(10(6-8)14(17)18)19-7-9-3-5-12(20-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,14,4,15,7,12,2,13,6,5,16,18,8,19,20,9,10,11,17/E:(15,16)(17,18)/CRV:14.5/rA:20nCCCCCCCN+OO-OCCCCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;d13;s14;d15;s13s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11NO6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.737336 |
Area: | 470.911 |
Solvation: | -11.0354 |
Coulombic: | -53.507 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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