4-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoic acid
Molecular Formula : C17H11N3O7 | Mutagenic : low | Tumorigenic : high | Reproductive Effective : none |4-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoic acid is a drug-like molecule.
MolName : 4-[5-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]furan-2-yl]benzoic acid |
MolecularFormula : C17H11N3O7 |
Smiles : [O-][N+](C(C(N1)=O)=C(/C=C/c2ccc(-c(cc3)ccc3C(O)=O)o2)NC1=O)=O |
InChI : InChI=1S/C17H11N3O7/c21-15-14(20(25)26)12(18-17(24)19-15)7-5-11-6-8-13(27-11)9-1-3-10(4-2-9)16(22)23/h1-8H,(H,22,23)(H2,18,19,21,24) |
InChIK : NLQRAZINIHICHF-UHFFFAOYSA-N |
TotalMolweight : 369.288 |
Molweight : 369.288 |
MonoisotopicMass : 369.059702 |
CLogP : 0.72 |
CLogS : -4.879 |
H Acceptors : 10 |
H Donors : 3 |
TotalSurfaceArea : 264.82 |
Relative PSA : 0.45189 |
PolarSurfaceArea : 154.46 |
Druglikeness : -1.6028 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |