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MolName : 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-phenylpropanoic acid

MolecularFormula : C28H23NO9

Smiles : OC(C(Cc1ccccc1)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O)=O

InChI : InChI=1S/C28H23NO9/c30-21-12-18(37-15-25(31)29-20(28(33)34)10-16-4-2-1-3-5-16)13-24-26(21)27(32)19(14-38-24)17-6-7-22-23(11-17)36-9-8-35-22/h1-7,11-14,20,30H,8-10,15H2,(H,29,31)(H,33,34)/t20-/m0/s1

InChIK : UGSACCBMCOUBIJ-FQEVSTJZSA-N

TotalMolweight : 517.489

Molweight : 517.489

MonoisotopicMass : 517.137284

CLogP : 2.2423

CLogS : -4.574

H Acceptors : 10

H Donors : 3

TotalSurfaceArea : 375.44

Relative PSA : 0.31105

PolarSurfaceArea : 140.62

Druglikeness : -14.992

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57895

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 10

Electronegative Atoms : 10

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 11

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon : racemate