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C13H15N4O2Cl | Cheminformatics

N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-chloro-2-nitroaniline

Molecular Formula : C13H15N4O2Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-[(E)-1-azabicyclo[2.2.2]octan-3-ylideneamino]-5-chloro-2-nitroaniline

MolecularFormula : C13H15N4O2Cl

Smiles : [O-][N+](c(ccc(Cl)c1)c1N/N=C1\C(CC2)CCN2C1)=O

InChI : InChI=1S/C13H15ClN4O2/c14-10-1-2-13(18(19)20)11(7-10)15-16-12-8-17-5-3-9(12)4-6-17/h1-2,7,9,15H,3-6,8H2

InChIK : JNQKZZZMNICXNC-UHFFFAOYSA-N

TotalMolweight : 294.741

Molweight : 294.741

MonoisotopicMass : 294.088353

CLogP : 2.4272

CLogS : -3.096

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 211.38

Relative PSA : 0.26937

PolarSurfaceArea : 73.45

Druglikeness : 1.2317

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.5

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 8

Symmetricatoms : 2

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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