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C25H21N3O9 | Cheminformatics
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2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Molecular Formula : C25H21N3O9 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is not a drug-like molecule.

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

MolecularFormula : C25H21N3O9

Smiles : OC(C(Cc1cnc[nH]1)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O)=O

InChI : InChI=1S/C25H21N3O9/c29-18-7-15(36-11-22(30)28-17(25(32)33)6-14-9-26-12-27-14)8-21-23(18)24(31)16(10-37-21)13-1-2-19-20(5-13)35-4-3-34-19/h1-2,5,7-10,12,17,29H,3-4,6,11H2,(H,26,27)(H,28,30)(H,32,33)/t17-/m0/s1

InChIK : FULCZRFRCOZVKU-KRWDZBQOSA-N

TotalMolweight : 507.454

Molweight : 507.454

MonoisotopicMass : 507.127782

CLogP : 0.2861

CLogS : -3.413

H Acceptors : 12

H Donors : 4

TotalSurfaceArea : 363.77

Relative PSA : 0.38964

PolarSurfaceArea : 169.3

Druglikeness : -14.366

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56757

Fragments : 1

Non HAtoms : 37

NonCHAtoms : 12

Electronegative Atoms : 12

StereoCenters : 1

Rotatable Bond : 8

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 11

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

Click to Load Molecule:
1 - 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
2 - 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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Request More Details | 2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid


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