(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobut-2-enoic acid
Molecular Formula : C13H13NO5 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobut-2-enoic acid is a drug-like molecule.
MolName : (E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobut-2-enoic acid |
MolecularFormula : C13H13NO5 |
Smiles : OC(/C=C/C(Nc(cc1)cc2c1OCCCO2)=O)=O |
InChI : InChI=1S/C13H13NO5/c15-12(4-5-13(16)17)14-9-2-3-10-11(8-9)19-7-1-6-18-10/h2-5,8H,1,6-7H2,(H,14,15)(H,16,17) |
InChIK : RMXOWQSUPRUVLF-UHFFFAOYSA-N |
TotalMolweight : 263.248 |
Molweight : 263.248 |
MonoisotopicMass : 263.079374 |
CLogP : 1.0644 |
CLogS : -2.197 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 200.85 |
Relative PSA : 0.35171 |
PolarSurfaceArea : 84.86 |
Druglikeness : 0.74236 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |