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C19H13N4O3Cl | Cheminformatics

(E)-N-(4-chlorophenyl)-3-[2-(3-nitrophenyl)pyrimidin-5-yl]prop-2-enamide

Molecular Formula : C19H13N4O3Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : (E)-N-(4-chlorophenyl)-3-[2-(3-nitrophenyl)pyrimidin-5-yl]prop-2-enamide

MolecularFormula : C19H13N4O3Cl

Smiles : [O-][N+](c1cccc(-c2ncc(/C=C/C(Nc(cc3)ccc3Cl)=O)cn2)c1)=O

InChI : InChI=1S/C19H13ClN4O3/c20-15-5-7-16(8-6-15)23-18(25)9-4-13-11-21-19(22-12-13)14-2-1-3-17(10-14)24(26)27/h1-12H,(H,23,25)

InChIK : JWEXWDXOCRXKAV-UHFFFAOYSA-N

TotalMolweight : 380.79

Molweight : 380.79

MonoisotopicMass : 380.067618

CLogP : 2.9005

CLogS : -5.835

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 285.1

Relative PSA : 0.26959

PolarSurfaceArea : 100.7

Druglikeness : -5.4509

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 1

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 2

AcidicOxygens : 1

StereoCon :

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