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C16H9N2O4Cl | Cheminformatics

7-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one

Molecular Formula : C16H9N2O4Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : 7-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one

MolecularFormula : C16H9N2O4Cl

Smiles : [O-][N+](c1cccc(/C=C/C(O2)=Nc(cc(cc3)Cl)c3C2=O)c1)=O

InChI : InChI=1S/C16H9ClN2O4/c17-11-5-6-13-14(9-11)18-15(23-16(13)20)7-4-10-2-1-3-12(8-10)19(21)22/h1-9H

InChIK : NEKBATUTCVMRFH-UHFFFAOYSA-N

TotalMolweight : 328.71

Molweight : 328.71

MonoisotopicMass : 328.025085

CLogP : 2.3899

CLogS : -4.907

H Acceptors : 6

TotalSurfaceArea : 235.83

Relative PSA : 0.2755

PolarSurfaceArea : 84.48

Druglikeness : -5.3925

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.56522

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 2

AcidicOxygens : 1

StereoCon :

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