Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C22H23N2O5S | Cheminformatics

7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

Molecular Formula : C22H23N2O5S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : 7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one

MolecularFormula : C22H23N2O5S

Smiles : Oc(cc1)cc(O2)c1C(C[NH+](CC1)CCN1S(/C=C/c1ccccc1)(=O)=O)=CC2=O

InChI : InChI=1S/C22H22N2O5S/c25-19-6-7-20-18(14-22(26)29-21(20)15-19)16-23-9-11-24(12-10-23)30(27,28)13-8-17-4-2-1-3-5-17/h1-8,13-15,25H,9-12,16H2/p+1

InChIK : DHBBYJWBUBIBNF-UHFFFAOYSA-O

TotalMolweight : 427.5

Molweight : 427.5

MonoisotopicMass : 427.132768

CLogP : -0.113

CLogS : -2.873

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 323.35

Relative PSA : 0.26553

PolarSurfaceArea : 96.73

Druglikeness : -4.7189

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 5

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

Request More Details | 7-hydroxy-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments