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Chemical ID: 4760067
Chemical ID:
4760067
Name [?]:
methyl 2-(6-hydroxy-3-oxo-xanthen-9-yl)benzoate
SMILES [?]:
COC(=O)c1ccccc1c2c3ccc(cc3oc-4cc(=O)ccc24)O
InChi [?]:
InChI=1/C21H14O5/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,1H3
InChi Info:
AuxInfo=1/0/N:1,8,7,9,6,14,23,13,24,16,20,15,21,10,5,12,25,17,19,11,3,26,22,4,2,18/rA:26nCOCOCCCCCCCCCCCCCOCCCOCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;d19;s20;d21;s21;d23;d11s19s24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.72547 |
Area: | 519.955 |
Solvation: | -4.2734 |
Coulombic: | -52.5246 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 346.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.46 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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