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C24H25N4O2 (Z,E)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine | Chemryt

(Z,E)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

Molecular Formula : C24H25N4O2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : |

MolName : (Z,E)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-(2-nitrophenyl)prop-2-en-1-imine

MolecularFormula : C24H25N4O2

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

InChI : InChI=1S/C24H24N4O2/c29-28(30)24-13-4-2-8-21(24)11-6-14-25-27-17-15-26(16-18-27)19-22-10-5-9-20-7-1-3-12-23(20)22/h1-14H,15-19H2/p+1

InChIK : RXZMDCGROLNIFR-UHFFFAOYSA-O

TotalMolweight : 401.489

Molweight : 401.489

MonoisotopicMass : 401.197751

CLogP : 2.5152

CLogS : -5.014

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 332.49

Relative PSA : 0.18969

PolarSurfaceArea : 65.86

Druglikeness : -1.1041

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.6

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

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