Structure Database (LMSD)
Common Name
Petunidin
Systematic Name
Synonyms
3D model of Petunidin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
AFOLOMGWVXKIQL-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3=CC(O)=C(O)C(OC)=C3)C(O)=CC2=C(O)C=1
References
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
3
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
257.31
Topological Polar Surface Area
121.68
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
2.92
Molar Refractivity
80.93
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Created at
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Updated at
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