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C20H22N5O4Cl | Cheminformatics

4-chloro-2-nitro-6-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate

Molecular Formula : C20H22N5O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 4-chloro-2-nitro-6-[(Z)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate

MolecularFormula : C20H22N5O4Cl

Smiles : [O-]c(c(/C=N\NC(CC[NH+](CC1)CCN1c1ccccc1)=O)cc(Cl)c1)c1[N+]([O-])=O

InChI : InChI=1S/C20H22ClN5O4/c21-16-12-15(20(28)18(13-16)26(29)30)14-22-23-19(27)6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17/h1-5,12-14,28H,6-11H2,(H,23,27)

InChIK : VRRBOZCOCRJRKX-UHFFFAOYSA-N

TotalMolweight : 431.879

Molweight : 431.879

MonoisotopicMass : 431.136032

CLogP : 0.0451

CLogS : -4.258

H Acceptors : 9

H Donors : 2

TotalSurfaceArea : 337.31

Relative PSA : 0.30195

PolarSurfaceArea : 118.02

Druglikeness : 0.99267

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.63333

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 9

Symmetricatoms : 4

Amines : 2

AlkylAmines : 1

Aromatic Amines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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