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C20H21N2O4 | Cheminformatics

7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one

Molecular Formula : C20H21N2O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : 7,8-dihydroxy-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one

MolecularFormula : C20H21N2O4

Smiles : Oc1ccc(C(C[NH+](CC2)CCN2c2ccccc2)=CC(O2)=O)c2c1O

InChI : InChI=1S/C20H20N2O4/c23-17-7-6-16-14(12-18(24)26-20(16)19(17)25)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12,23,25H,8-11,13H2/p+1

InChIK : CELBURDFNXLJDX-UHFFFAOYSA-O

TotalMolweight : 353.397

Molweight : 353.397

MonoisotopicMass : 353.150133

CLogP : -0.3584

CLogS : -2.044

H Acceptors : 6

H Donors : 3

TotalSurfaceArea : 274.62

Relative PSA : 0.25628

PolarSurfaceArea : 74.44

Druglikeness : -0.16622

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

StereoCon :

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