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C17H9N4OCl | Cheminformatics
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(3Z)-2-amino-4-[5-(4-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

Molecular Formula : C17H9N4OCl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(3Z)-2-amino-4-[5-(4-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is a drug-like molecule.

MolName : (3Z)-2-amino-4-[5-(4-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

MolecularFormula : C17H9N4OCl

Smiles : NC(/C(/C#N)=C/c1ccc(-c(cc2)ccc2Cl)o1)=C(C#N)C#N

InChI : InChI=1S/C17H9ClN4O/c18-14-3-1-11(2-4-14)16-6-5-15(23-16)7-12(8-19)17(22)13(9-20)10-21/h1-7H,22H2

InChIK : VKVWBWFCTPBSQE-UHFFFAOYSA-N

TotalMolweight : 320.738

Molweight : 320.738

MonoisotopicMass : 320.046488

CLogP : 3.3368

CLogS : -5.731

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 259.41

Relative PSA : 0.27007

PolarSurfaceArea : 110.53

Druglikeness : -7.5419

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB; 1,1-dinitrile

Shape Index : 0.6087

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 11

Symmetricatoms : 4

BasicNitrogens : 1

StereoCon :

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1 - (3Z)-2-amino-4-[5-(4-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
2 - (3Z)-2-amino-4-[5-(4-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
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