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C22H23N4O2 | Cheminformatics

(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(2-nitrophenyl)methanimine

Molecular Formula : C22H23N4O2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(2-nitrophenyl)methanimine

MolecularFormula : C22H23N4O2

Smiles : [O-][N+](c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O

InChI : InChI=1S/C22H22N4O2/c27-26(28)22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/p+1

InChIK : APRJNEQYSCRAMY-UHFFFAOYSA-O

TotalMolweight : 375.451

Molweight : 375.451

MonoisotopicMass : 375.182101

CLogP : 2.4969

CLogS : -4.722

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 305.99

Relative PSA : 0.20612

PolarSurfaceArea : 65.86

Druglikeness : -1.0803

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.57143

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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