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

Formula:C22H19N3O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(hydroxymethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
MolName3-(hydroxymethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC22H19N3O7
Smiles[O-][N+](c1cc(N(C(C(C23)C(/C=C/c4ccccc4)NC3(CO)C(O)=O)=O)C2=O)ccc1)=O
InChIInChI=1S/C22H19N3O7/c26-12-22(21(29)30)18-17(16(23-22)10-9-13-5-2-1-3-6-13)19(27)24(20(18)28)14-7-4-8-15(11-14)25(31)32/h1-11,16-18,23,26H,12H2,(H,29,30)/b10-9+
InChIKHZBDNJPCOHEGGV-MDZDMXLPSA-N
TotalMolweight437.407
Molweight437.407
MonoisotopicMass437.122302
CLogP-2.1695
CLogS-3.786
H Acceptors10
H Donors3
TotalSurfaceArea305.57
Relative PSA0.36244
PolarSurfaceArea152.76
Druglikeness-1.6703
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.46875
Fragments1
Non HAtoms32
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond6
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms9
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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