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Chemical ID: 4558869
Chemical ID:
4558869
Name [?]:
5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-chromen-4-one
SMILES [?]:
COc1cc(ccc1O)c2cc(=O)c3c(cc(cc3o2)O)O
InChi [?]:
InChI=1/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,7,4,16,18,11,5,17,8,15,12,10,3,19,14,21,9,22,13,2,20/rA:22nCOCCCCCCOCCCOCCCCCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s11;d12;s12;s14;d15;s16;d17;d14s18;s10s19;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.18695 |
Area: | 475.239 |
Solvation: | -6.69402 |
Coulombic: | -68.7969 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 300.263 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.48 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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