ChemDB: Chemical Search
Download
Chemical ID: 4439537
Chemical ID:
4439537
Name [?]:
2,6,7-trihydroxy-9-(4-hydroxy-3-iodo-5-methoxy-phenyl)-xanthen-3-one
SMILES [?]:
COc1cc(cc(c1O)I)c2c3cc(c(cc3oc-4cc(=O)c(cc24)O)O)O
InChi [?]:
InChI=1/C20H13IO7/c1-27-18-3-8(2-11(21)20(18)26)19-9-4-12(22)14(24)6-16(9)28-17-7-15(25)13(23)5-10(17)19/h2-7,22-24,26H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,4,13,24,16,20,5,12,25,7,14,23,15,21,17,19,3,11,8,10,28,26,27,22,9,2,18/rA:28nCOCCCCCCOICCCCCCCOCCCOCCCOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s20;d21;s21;d23;d11s19s24;s23;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H13IO7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26056 |
Area: | 586.557 |
Solvation: | -8.40338 |
Coulombic: | -85.0641 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 492.217 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 3.63 |
LogP (Chemaxon): | 5.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|