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Chemical ID: 4943458
Chemical ID:
4943458
Name [?]:
2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxy-chromen-4-one
SMILES [?]:
COc1c(=O)c2c(cc(c(c2oc1c3ccc(c(c3)O)O)O)O)O
InChi [?]:
InChI=1/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,19,8,14,17,18,7,9,6,10,4,13,11,3,21,20,24,23,22,5,2,12/rA:24nCOCCOCCCCCCOCCCCCCCOOOOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;d3s12;s13;s14;d15;s16;d17;d14s18;s18;s17;s10;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O8 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.81302 |
Area: | 492.539 |
Solvation: | -8.50046 |
Coulombic: | -101.846 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 332.262 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | -0.26 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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