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1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C22H18N3O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
MolName1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-[(E)-3-phenylprop-2-enyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC22H18N3O6Cl
Smiles[O-][N+](c(cc1)c(C(C(C2C(N3C/C=C/c4ccccc4)=O)C3=O)NC2C(O)=O)cc1Cl)=O
InChIInChI=1S/C22H18ClN3O6/c23-13-8-9-15(26(31)32)14(11-13)18-16-17(19(24-18)22(29)30)21(28)25(20(16)27)10-4-7-12-5-2-1-3-6-12/h1-9,11,16-19,24H,10H2,(H,29,30)
InChIKSYXNXSCEJBIKFO-UHFFFAOYSA-N
TotalMolweight455.853
Molweight455.853
MonoisotopicMass455.088414
CLogP-0.8322
CLogS-4.091
H Acceptors9
H Donors2
TotalSurfaceArea316.73
Relative PSA0.30831
PolarSurfaceArea132.53
Druglikeness-0.6869
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
Sp3Atoms8
Symmetricatoms2
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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