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C23H23N3O2 | Cheminformatics

2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate

Molecular Formula : C23H23N3O2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : 2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate

MolecularFormula : C23H23N3O2

Smiles : [O-]C(c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O

InChI : InChI=1S/C23H23N3O2/c27-23(28)22-11-4-2-7-19(22)16-24-26-14-12-25(13-15-26)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2,(H,27,28)

InChIK : IBELJAOVPGEQFY-UHFFFAOYSA-N

TotalMolweight : 373.455

Molweight : 373.455

MonoisotopicMass : 373.179027

CLogP : 0.8276

CLogS : -4.275

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 307.6

Relative PSA : 0.19496

PolarSurfaceArea : 60.17

Druglikeness : 3.7208

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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