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MolName : (11bS)-11b-[(E)-2-(4-nitrophenyl)ethenyl]-3,4,6,7-tetrahydro-1H-pyrimido[2,1-a]isoquinolin-2-one

MolecularFormula : C20H19N3O3

Smiles : [O-][N+](c1ccc(/C=C/[C@](c2c(CC3)cccc2)(N2)N3CCC2=O)cc1)=O

InChI : InChI=1S/C20H19N3O3/c24-19-11-14-22-13-10-16-3-1-2-4-18(16)20(22,21-19)12-9-15-5-7-17(8-6-15)23(25)26/h1-9,12H,10-11,13-14H2,(H,21,24)/t20-/m0/s1

InChIK : MHAWHZHDAHQJNW-FQEVSTJZSA-N

TotalMolweight : 349.389

Molweight : 349.389

MonoisotopicMass : 349.142642

CLogP : 1.6546

CLogS : -3.16

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 261.15

Relative PSA : 0.22389

PolarSurfaceArea : 78.16

Druglikeness : -0.78893

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 1

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : this enantiomer