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C20H17N4O2Cl | Cheminformatics
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(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide

Molecular Formula : C20H17N4O2Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide is a drug-like molecule.

MolName : (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide

MolecularFormula : C20H17N4O2Cl

Smiles : N#C/C(/C(NCCCn1cncc1)=O)=C\c1ccc(-c(cc2)ccc2Cl)o1

InChI : InChI=1S/C20H17ClN4O2/c21-17-4-2-15(3-5-17)19-7-6-18(27-19)12-16(13-22)20(26)24-8-1-10-25-11-9-23-14-25/h2-7,9,11-12,14H,1,8,10H2,(H,24,26)

InChIK : CVPOFFLDHIWHLY-UHFFFAOYSA-N

TotalMolweight : 380.834

Molweight : 380.834

MonoisotopicMass : 380.104003

CLogP : 2.9166

CLogS : -4.144

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 302.76

Relative PSA : 0.23124

PolarSurfaceArea : 83.85

Druglikeness : 2.3482

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 3

Symmetricatoms : 2

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

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1 - (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
2 - (E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
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