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

C21H14N2O5F4 | Cheminformatics
Menu

(3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

Molecular Formula : C21H14N2O5F4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |
(3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is a drug-like molecule.

MolName : (3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

MolecularFormula : C21H14N2O5F4

Smiles : OC(c(cc1)cc(N=C2N3CC/C2=C/c(ccc(OC(F)F)c2)c2OC(F)F)c1C3=O)=O

InChI : InChI=1S/C21H14F4N2O5/c22-20(23)31-13-3-1-10(16(9-13)32-21(24)25)7-11-5-6-27-17(11)26-15-8-12(19(29)30)2-4-14(15)18(27)28/h1-4,7-9,20-21H,5-6H2,(H,29,30)

InChIK : MWHNPBWBFAHFAX-UHFFFAOYSA-N

TotalMolweight : 450.343

Molweight : 450.343

MonoisotopicMass : 450.083885

CLogP : 2.818

CLogS : -4.71

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 303.77

Relative PSA : 0.2444

PolarSurfaceArea : 88.43

Druglikeness : 0.99333

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.5

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
2 - (3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]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 | (3Z)-3-[[2,4-bis(difluoromethoxy)phenyl]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