MolName : 2-[2-[(Z)-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate |
MolecularFormula : C26H25N3O3 |
Smiles : [O-]C(COc1c(/C=N\N(CC2)CC[NH+]2C2c(cccc3)c3-c3c2cccc3)cccc1)=O |
InChI : InChI=1S/C26H25N3O3/c30-25(31)18-32-24-12-6-1-7-19(24)17-27-29-15-13-28(14-16-29)26-22-10-4-2-8-20(22)21-9-3-5-11-23(21)26/h1-12,17,26H,13-16,18H2,(H,30,31) |
InChIK : RBNPBCKKOTUXGL-UHFFFAOYSA-N |
TotalMolweight : 427.503 |
Molweight : 427.503 |
MonoisotopicMass : 427.189592 |
CLogP : 1.0979 |
CLogS : -4.709 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 341.76 |
Relative PSA : 0.20473 |
PolarSurfaceArea : 69.4 |
Druglikeness : 3.7543 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.53125 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 10 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |