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C22H23N2O5 | Cheminformatics

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

Molecular Formula : C22H23N2O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |

MolName : (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one

MolecularFormula : C22H23N2O5

Smiles : O=C(/C=C/c(cc1)cc2c1OCO2)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1

InChI : InChI=1S/C22H22N2O5/c25-22(6-3-16-1-4-18-20(11-16)28-14-26-18)24-9-7-23(8-10-24)13-17-2-5-19-21(12-17)29-15-27-19/h1-6,11-12H,7-10,13-15H2/p+1

InChIK : KNCDCPNZLUQYET-UHFFFAOYSA-O

TotalMolweight : 395.434

Molweight : 395.434

MonoisotopicMass : 395.160698

CLogP : 1.3037

CLogS : -3.943

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 307.73

Relative PSA : 0.24106

PolarSurfaceArea : 61.67

Druglikeness : 1.6297

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 12

Symmetricatoms : 2

Amides : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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