Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C10H8NO3Cl | Cheminformatics
Menu

(E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one

Molecular Formula : C10H8NO3Cl | Mutagenic : low | Tumorigenic : high | Reproductive Effective : high |
(E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one is a drug-like molecule.

MolName : (E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one

MolecularFormula : C10H8NO3Cl

Smiles : [O-][N+](c1cccc(/C=C/C(CCl)=O)c1)=O

InChI : InChI=1S/C10H8ClNO3/c11-7-10(13)5-4-8-2-1-3-9(6-8)12(14)15/h1-6H,7H2

InChIK : DAFSFIUMRVWVBV-UHFFFAOYSA-N

TotalMolweight : 225.631

Molweight : 225.631

MonoisotopicMass : 225.019271

CLogP : 1.4593

CLogS : -3.307

H Acceptors : 4

TotalSurfaceArea : 170.36

Relative PSA : 0.25511

PolarSurfaceArea : 62.89

Druglikeness : -5.1249

Mutagenic : low

Tumorigenic : high

Reproductive Effective : high

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 15

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (E)-1-chloro-4-(3-nitrophenyl)but-3-en-2-one


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments