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C22H22N3S | Cheminformatics

(Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine

Molecular Formula : C22H22N3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z)-N-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-thiophen-2-ylmethanimine

MolecularFormula : C22H22N3S

Smiles : C(C[NH+](CC1)C2c(cccc3)c3-c3c2cccc3)N1/N=C\c1cccs1

InChI : InChI=1S/C22H21N3S/c1-3-9-20-18(7-1)19-8-2-4-10-21(19)22(20)24-11-13-25(14-12-24)23-16-17-6-5-15-26-17/h1-10,15-16,22H,11-14H2/p+1

InChIK : JMGACQFWLUTIBU-UHFFFAOYSA-O

TotalMolweight : 360.504

Molweight : 360.504

MonoisotopicMass : 360.153442

CLogP : 2.6657

CLogS : -4.926

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 288.66

Relative PSA : 0.18364

PolarSurfaceArea : 48.28

Druglikeness : 5.5424

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.53846

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 7

Symmetricatoms : 8

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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