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Chemical ID: 4434666
Chemical ID:
4434666
Name [?]:
2,6,7-trihydroxy-9-(2-methoxyphenyl)-xanthen-3-one
SMILES [?]:
COc1ccccc1c2c3cc(c(cc3oc-4cc(=O)c(cc24)O)O)O
InChi [?]:
InChI=1/C20H14O6/c1-25-17-5-3-2-4-10(17)20-11-6-13(21)15(23)8-18(11)26-19-9-16(24)14(22)7-12(19)20/h2-9,21-23H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,11,22,14,18,8,10,23,12,21,13,19,3,15,17,9,26,24,25,20,2,16/rA:26nCOCCCCCCCCCCCCCOCCCOCCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;d17;s18;d19;s19;d21;d9s17s22;s21;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.39914 |
Area: | 521.931 |
Solvation: | -6.64915 |
Coulombic: | -70.8998 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 350.322 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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