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3-(naphthalen-2-ylmethyl)-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:C35H28N2O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(naphthalen-2-ylmethyl)-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 not a drug-like molecule.
MolName3-(naphthalen-2-ylmethyl)-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
MolecularFormulaC35H28N2O4
SmilesC#CCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(Cc2cc3ccccc3cc2)C(O)=O)=O)C1=O
InChIInChI=1S/C35H28N2O4/c1-2-20-37-32(38)29-30(33(37)39)35(34(40)41,22-25-16-17-26-10-6-7-11-28(26)21-25)36-31(29)27-18-14-24(15-19-27)13-12-23-8-4-3-5-9-23/h1,3-19,21,29-31,36H,20,22H2,(H,40,41)
InChIKFLAIOKUNRCJGBF-UHFFFAOYSA-N
TotalMolweight540.617
Molweight540.617
MonoisotopicMass540.204908
CLogP2.4726
CLogS-6.665
H Acceptors6
H Donors2
TotalSurfaceArea407.48
Relative PSA0.16499
PolarSurfaceArea86.71
Druglikeness3.5738
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.4878
Fragments1
Non HAtoms41
NonCHAtoms6
Electronegative Atoms6
StereoCenters4
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms8
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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