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C27H23NO7 | Cheminformatics
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[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate

Molecular Formula : C27H23NO7 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate is a drug-like molecule.

MolName : [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate

MolecularFormula : C27H23NO7

Smiles : N[C@H](Cc1ccccc1)C(Oc(cc1O)cc(OC=C2c(cc3)cc4c3OCCCO4)c1C2=O)=O

InChI : InChI=1S/C27H23NO7/c28-20(11-16-5-2-1-3-6-16)27(31)35-18-13-21(29)25-24(14-18)34-15-19(26(25)30)17-7-8-22-23(12-17)33-10-4-9-32-22/h1-3,5-8,12-15,20,29H,4,9-11,28H2/t20-/m1/s1

InChIK : PAXNVPZJVMRVBU-HXUWFJFHSA-N

TotalMolweight : 473.48

Molweight : 473.48

MonoisotopicMass : 473.147454

CLogP : 3.1028

CLogS : -5.153

H Acceptors : 8

H Donors : 2

TotalSurfaceArea : 348.4

Relative PSA : 0.2711

PolarSurfaceArea : 117.31

Druglikeness : -14.932

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 35

NonCHAtoms : 8

Electronegative Atoms : 8

StereoCenters : 1

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 11

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon : this enantiomer

Click to Load Molecule:
1 - [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate
2 - [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-hydroxy-4-oxochromen-7-yl] (2R)-2-amino-3-phenylpropanoate
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