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Chemical ID: 4728687
Chemical ID:
4728687
Name [?]:
1-(3-acetyl-2,4,6-trihydroxy-phenyl)ethanone
SMILES [?]:
CC(=O)c1c(cc(c(c1O)C(=O)C)O)O
InChi [?]:
InChI=1/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,6,2,11,5,7,4,8,9,3,12,15,14,10/E:(1,2)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:15nCCOCCCCCCOCOCOO/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s9;s8;d11;s11;s7;s5;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10O5 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.51279 |
Area: | 371.637 |
Solvation: | -4.77813 |
Coulombic: | -60.6038 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 210.183 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.56 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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