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C20H21N2O5 | Cheminformatics

6,7-dihydroxy-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]chromen-2-one

Molecular Formula : C20H21N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : 6,7-dihydroxy-4-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]chromen-2-one

MolecularFormula : C20H21N2O5

Smiles : Oc(cccc1)c1N1CC[NH+](CC(c(cc(c(O)c2)O)c2O2)=CC2=O)CC1

InChI : InChI=1S/C20H20N2O5/c23-16-4-2-1-3-15(16)22-7-5-21(6-8-22)12-13-9-20(26)27-19-11-18(25)17(24)10-14(13)19/h1-4,9-11,23-25H,5-8,12H2/p+1

InChIK : SAMSAHLNEKLYRX-UHFFFAOYSA-O

TotalMolweight : 369.396

Molweight : 369.396

MonoisotopicMass : 369.145048

CLogP : -0.7041

CLogS : -1.748

H Acceptors : 7

H Donors : 4

TotalSurfaceArea : 280.97

Relative PSA : 0.29711

PolarSurfaceArea : 94.67

Druglikeness : -0.16622

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 11

Symmetricatoms : 2

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

StereoCon :

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