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Chemical ID: 4160176
Chemical ID:
4160176
Name [?]:
6-hydroxy-2-[(4-methoxyphenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)c3ccc(cc3O2)O
InChi [?]:
InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,15,4,8,14,9,17,6,16,3,13,18,10,11,20,12,2,19/E:(2,3)(5,6)/rA:20nCOCCCCCCCCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.02644 |
Area: | 445.143 |
Solvation: | -4.10215 |
Coulombic: | -40.9591 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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