(E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid
Molecular Formula : C12H10NO5Br | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid is a drug-like molecule.
MolName : (E)-4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-4-oxobut-2-enoic acid |
MolecularFormula : C12H10NO5Br |
Smiles : OC(/C=C/C(Nc(cc1OCCOc1c1)c1Br)=O)=O |
InChI : InChI=1S/C12H10BrNO5/c13-7-5-9-10(19-4-3-18-9)6-8(7)14-11(15)1-2-12(16)17/h1-2,5-6H,3-4H2,(H,14,15)(H,16,17) |
InChIK : IHGABCUQLKTUNX-UHFFFAOYSA-N |
TotalMolweight : 328.117 |
Molweight : 328.117 |
MonoisotopicMass : 326.974235 |
CLogP : 1.4476 |
CLogS : -2.761 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 205.72 |
Relative PSA : 0.34338 |
PolarSurfaceArea : 84.86 |
Druglikeness : -7.7162 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |