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Chemical ID: 4576100
Chemical ID:
4576100
Name [?]:
2-[(2,4-dimethoxyphenyl)methylene]-6-hydroxy-benzofuran-3-one
SMILES [?]:
COc1ccc(c(c1)OC)C=C2C(=O)c3ccc(cc3O2)O
InChi [?]:
InChI=1/C17H14O5/c1-20-12-5-3-10(14(9-12)21-2)7-16-17(19)13-6-4-11(18)8-15(13)22-16/h3-9,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,17,4,16,11,19,8,6,18,3,15,7,20,12,13,22,14,2,9,21/rA:22nCOCCCCCCOCCCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.02676 |
Area: | 478.97 |
Solvation: | -4.9475 |
Coulombic: | -47.7645 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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