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C20H18N2O2 | Cheminformatics

(3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

Molecular Formula : C20H18N2O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (3Z)-3-phenacylidene-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

MolecularFormula : C20H18N2O2

Smiles : O=C(/C=C1\NCC(c2c(CC3)cccc2)N3C1=O)c1ccccc1

InChI : InChI=1S/C20H18N2O2/c23-19(15-7-2-1-3-8-15)12-17-20(24)22-11-10-14-6-4-5-9-16(14)18(22)13-21-17/h1-9,12,18,21H,10-11,13H2/t18-/m0/s1

InChIK : NVBGHBKKCNCNGK-SFHVURJKSA-N

TotalMolweight : 318.375

Molweight : 318.375

MonoisotopicMass : 318.136828

CLogP : 2.3071

CLogS : -3.229

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 241.77

Relative PSA : 0.16995

PolarSurfaceArea : 49.41

Druglikeness : 5.5495

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 4

Electronegative Atoms : 4

StereoCenters : 1

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

StereoCon : racemate

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