Menu

5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C28H22N4O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC28H22N4O8
Smiles[O-][N+](c1ccc(CC(C(C2C(N3c4cccc([N+]([O-])=O)c4)=O)C3=O)(C(O)=O)NC2/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C28H22N4O8/c33-25-23-22(14-11-17-5-2-1-3-6-17)29-28(27(35)36,16-18-9-12-19(13-10-18)31(37)38)24(23)26(34)30(25)20-7-4-8-21(15-20)32(39)40/h1-15,22-24,29H,16H2,(H,35,36)/b14-11+
InChIKVHONZUXACWCIEE-SDNWHVSQSA-N
TotalMolweight542.503
Molweight542.503
MonoisotopicMass542.143766
CLogP-0.7225
CLogS-5.888
H Acceptors12
H Donors2
TotalSurfaceArea382.65
Relative PSA0.33469
PolarSurfaceArea178.35
Druglikeness-2.5922
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.4
Fragments1
Non HAtoms40
NonCHAtoms12
Electronegative Atoms12
StereoCenters4
Rotatable Bond8
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens3
StereoConunknown chirality

Request More Details | 5-(3-nitrophenyl)-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid


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