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C25H23N3O2 | Cheminformatics

2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate

Molecular Formula : C25H23N3O2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : 2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate

MolecularFormula : C25H23N3O2

Smiles : [O-]C(c1c(/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)cccc1)=O

InChI : InChI=1S/C25H23N3O2/c29-25(30)19-8-2-1-7-18(19)17-26-28-15-13-27(14-16-28)24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-12,17,24H,13-16H2,(H,29,30)

InChIK : QOIYEQPBXLIFLD-UHFFFAOYSA-N

TotalMolweight : 397.477

Molweight : 397.477

MonoisotopicMass : 397.179027

CLogP : 1.523

CLogS : -4.929

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 318

Relative PSA : 0.18858

PolarSurfaceArea : 60.17

Druglikeness : 3.8949

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.5

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 8

Symmetricatoms : 8

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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