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C18H21N3OCl | Cheminformatics

3-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol

Molecular Formula : C18H21N3OCl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 3-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]phenol

MolecularFormula : C18H21N3OCl

Smiles : Oc1cccc(/C=N\N2CC[NH+](Cc(cccc3)c3Cl)CC2)c1

InChI : InChI=1S/C18H20ClN3O/c19-18-7-2-1-5-16(18)14-21-8-10-22(11-9-21)20-13-15-4-3-6-17(23)12-15/h1-7,12-13,23H,8-11,14H2/p+1

InChIK : FYTPQPDGPHCLLX-UHFFFAOYSA-O

TotalMolweight : 330.838

Molweight : 330.838

MonoisotopicMass : 330.137314

CLogP : 1.1696

CLogS : -3.096

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 269.49

Relative PSA : 0.16977

PolarSurfaceArea : 40.27

Druglikeness : 3.6962

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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