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C12H8N4O2Cl2 | Cheminformatics
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[(E)-[amino-(3-chloropyrazin-2-yl)methylidene]amino] 4-chlorobenzoate

Molecular Formula : C12H8N4O2Cl2 | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
[(E)-[amino-(3-chloropyrazin-2-yl)methylidene]amino] 4-chlorobenzoate is a drug-like molecule.

MolName : [(E)-[amino-(3-chloropyrazin-2-yl)methylidene]amino] 4-chlorobenzoate

MolecularFormula : C12H8N4O2Cl2

Smiles : N/C(/c1nccnc1Cl)=N/OC(c(cc1)ccc1Cl)=O

InChI : InChI=1S/C12H8Cl2N4O2/c13-8-3-1-7(2-4-8)12(19)20-18-11(15)9-10(14)17-6-5-16-9/h1-6H,(H2,15,18)

InChIK : PIKMIRCKHCGMPT-UHFFFAOYSA-N

TotalMolweight : 311.128

Molweight : 311.128

MonoisotopicMass : 310.00243

CLogP : 2.4337

CLogS : -3.205

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 220.62

Relative PSA : 0.32527

PolarSurfaceArea : 90.46

Druglikeness : -2.6601

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 2

StereoCon :

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