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

C19H13N3O5 | Cheminformatics
Menu

(3E)-3-[(4-nitrophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C19H13N3O5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(3E)-3-[(4-nitrophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

MolName : (3E)-3-[(4-nitrophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

MolecularFormula : C19H13N3O5

Smiles : [O-][N+](c1ccc(/C=C(\CCN23)/C3=Nc(cc(cc3)C(O)=O)c3C2=O)cc1)=O

InChI : InChI=1S/C19H13N3O5/c23-18-15-6-3-13(19(24)25)10-16(15)20-17-12(7-8-21(17)18)9-11-1-4-14(5-2-11)22(26)27/h1-6,9-10H,7-8H2,(H,24,25)

InChIK : IDADMUVIKVETNP-UHFFFAOYSA-N

TotalMolweight : 363.328

Molweight : 363.328

MonoisotopicMass : 363.085522

CLogP : 1.5576

CLogS : -3.926

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 257.04

Relative PSA : 0.32937

PolarSurfaceArea : 115.79

Druglikeness : -1.2431

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 2

StereoCon :

Click to Load Molecule:
1 - (3E)-3-[(4-nitrophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
2 - (3E)-3-[(4-nitrophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (3E)-3-[(4-nitrophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid


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