Structure database (LMSD)

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LM IDLMPK12160014
Common Name-
Systematic Name7,2'-Dihydroxy-4'-methoxy-3-phenylcoumarin
Synonyms-
Exact Mass
284.0685 (neutral)    Calculate m/z:
FormulaC16H12O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID12539028
METABOLOMICS IDFLIH1LNS0001
InChIKeyCSQQQDLQNMHAPD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H12O5/c1-20-11-4-5-12(14(18)8-11)13-6-9-2-3-10(17)7-15(9)21-16(13)19
/h2-8,17-18H,1H3
SMILESC1(O)C=CC2C=C(C3=CC=C(OC)C=C3O)C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings3Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
238.41Topological Polar
Surface Area
79.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP3.78Molar
Refractivity
77.91