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Chemical ID: 4435668
Chemical ID:
4435668
Name [?]:
2,6,7-trihydroxy-9-(4-methoxy-3-methyl-phenyl)-xanthen-3-one
SMILES [?]:
Cc1cc(ccc1OC)c2c3cc(c(cc3oc-4cc(=O)c(cc24)O)O)O
InChi [?]:
InChI=1/C21H16O6/c1-10-5-11(3-4-18(10)26-2)21-12-6-14(22)16(24)8-19(12)27-20-9-17(25)15(23)7-13(20)21/h3-9,22-24H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,5,6,3,12,23,15,19,2,4,11,24,13,22,14,20,7,16,18,10,27,25,26,21,8,17/rA:27nCCCCCCCOCCCCCCCCOCCCOCCCOOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s19;d20;s20;d22;d10s18s23;s22;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.9243 |
Area: | 547.112 |
Solvation: | -6.75349 |
Coulombic: | -70.3729 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 364.348 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.04 |
LogP (Chemaxon): | 5.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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