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

C20H11N4O3Br | Cheminformatics
Menu

4-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

Molecular Formula : C20H11N4O3Br | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
4-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName : 4-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid

MolecularFormula : C20H11N4O3Br

Smiles : N#C/C(/c([nH]c1c2)nc1ncc2Br)=C\c1ccc(-c(cc2)ccc2C(O)=O)o1

InChI : InChI=1S/C20H11BrN4O3/c21-14-8-16-19(23-10-14)25-18(24-16)13(9-22)7-15-5-6-17(28-15)11-1-3-12(4-2-11)20(26)27/h1-8,10H,(H,26,27)(H,23,24,25)

InChIK : YCOMFVIQOCKRGU-UHFFFAOYSA-N

TotalMolweight : 435.236

Molweight : 435.236

MonoisotopicMass : 434.001452

CLogP : 3.0825

CLogS : -5.481

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 293.31

Relative PSA : 0.30596

PolarSurfaceArea : 115.8

Druglikeness : -4.233

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.60714

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 20

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 3

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - 4-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | 4-[5-[(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid


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