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Chemical ID: 7347405
Chemical ID:
7347405
Name [?]:
6-hydroxy-2-[(4-hydroxy-3-methoxy-phenyl)methylene]benzofuran-3-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)c3ccc(cc3O2)O
InChi [?]:
InChI=1/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,16,15,7,4,10,18,5,17,14,8,19,3,11,12,21,9,13,2,20/rA:21nCOCCCCCCOCCCOCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O5 |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50785 |
Area: | 472.253 |
Solvation: | -5.29848 |
Coulombic: | -56.5267 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 284.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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