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C28H28N3 | Cheminformatics

(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-phenylphenyl)methanimine

Molecular Formula : C28H28N3 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-phenylphenyl)methanimine

MolecularFormula : C28H28N3

Smiles : C(c1cccc2ccccc12)[NH+](CC1)CCN1/N=C\c(cc1)ccc1-c1ccccc1

InChI : InChI=1S/C28H27N3/c1-2-7-24(8-3-1)25-15-13-23(14-16-25)21-29-31-19-17-30(18-20-31)22-27-11-6-10-26-9-4-5-12-28(26)27/h1-16,21H,17-20,22H2/p+1

InChIK : BALHNVSZUFSSKM-UHFFFAOYSA-O

TotalMolweight : 406.551

Molweight : 406.551

MonoisotopicMass : 406.228322

CLogP : 3.7629

CLogS : -6.348

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 342.08

Relative PSA : 0.095446

PolarSurfaceArea : 20.04

Druglikeness : 3.8498

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.64516

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 5

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 7

Symmetricatoms : 6

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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