4-[[(E)-2-cyano-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]amino]benzoic acid
Molecular Formula : C13H13N3O4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |4-[[(E)-2-cyano-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]amino]benzoic acid is a drug-like molecule.
MolName : 4-[[(E)-2-cyano-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]amino]benzoic acid |
MolecularFormula : C13H13N3O4 |
Smiles : N#C/C(/C(NCCO)=O)=C\Nc(cc1)ccc1C(O)=O |
InChI : InChI=1S/C13H13N3O4/c14-7-10(12(18)15-5-6-17)8-16-11-3-1-9(2-4-11)13(19)20/h1-4,8,16-17H,5-6H2,(H,15,18)(H,19,20) |
InChIK : ISTJVAYTDZZLCF-UHFFFAOYSA-N |
TotalMolweight : 275.263 |
Molweight : 275.263 |
MonoisotopicMass : 275.090607 |
CLogP : -0.585 |
CLogS : -2.015 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 218.32 |
Relative PSA : 0.40656 |
PolarSurfaceArea : 122.45 |
Druglikeness : -1.5342 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.7 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |