4-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate
Molecular Formula : C25H23N3O2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |4-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate is a drug-like molecule.
MolName : 4-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]benzoate |
MolecularFormula : C25H23N3O2 |
Smiles : [O-]C(c1ccc(/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)cc1)=O |
InChI : InChI=1S/C25H23N3O2/c29-25(30)19-11-9-18(10-12-19)17-26-28-15-13-27(14-16-28)24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-12,17,24H,13-16H2,(H,29,30) |
InChIK : BGVOSNVQWAJEBO-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 : 0.56667 |
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 : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |