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Chemical ID: 6913561
Chemical ID:
6913561
Name [?]:
5-[(4-cyano-2-methoxy-phenoxy)methyl]furan-2-carboxylic acid
SMILES [?]:
COc1cc(ccc1OCc2ccc(o2)C(=O)O)C#N
InChi [?]:
InChI=1/C14H11NO5/c1-18-13-6-9(7-15)2-4-11(13)19-8-10-3-5-12(20-10)14(16)17/h2-6H,8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,6,12,7,13,4,19,10,5,11,8,14,3,16,20,17,18,2,9,15/E:(16,17)/rA:20nCOCCCCCCOCCCCCOCOOCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;s11s14;s14;d16;s16;s5;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11NO5 |
All Atoms: | 31 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.66404 |
Area: | 485.541 |
Solvation: | -6.47449 |
Coulombic: | -52.6624 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.241 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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