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Chemical ID: 3966918
Chemical ID:
3966918
Name [?]:
6-[2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one
SMILES [?]:
c1cc(c(cc1C=Cc2cc(cc(=O)o2)O)O)O
InChi [?]:
InChI=1/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H
InChi Info:
AuxInfo=1/0/N:7,1,8,2,5,10,12,6,11,9,3,4,13,16,18,17,14,15/rA:18nCCCCCCCCCCCCCOOOOO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s10;d11;s12;d13;s9s13;s11;s4;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10O5 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.48702 |
Area: | 398.459 |
Solvation: | -5.47446 |
Coulombic: | -65.1794 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 246.215 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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