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3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C26H22N2O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
MolName3-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC26H22N2O6
SmilesC#CCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(CC(O)=O)C(O)=O)=O)C1=O
InChIInChI=1S/C26H22N2O6/c1-2-14-28-23(31)20-21(24(28)32)26(25(33)34,15-19(29)30)27-22(20)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h1,3-13,20-22,27H,14-15H2,(H,29,30)(H,33,34)
InChIKASBPQLJSSLFDNZ-UHFFFAOYSA-N
TotalMolweight458.469
Molweight458.469
MonoisotopicMass458.147788
CLogP-0.9856
CLogS-3.669
H Acceptors8
H Donors3
TotalSurfaceArea337.22
Relative PSA0.27688
PolarSurfaceArea124.01
Druglikeness3.9937
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond7
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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