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C26H25N3O3 | Cheminformatics

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

Molecular Formula : C26H25N3O3 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

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 :

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