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

Formula:C26H24N2O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-but-3-ynyl-3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.

MolName	5-but-3-ynyl-3-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C26H24N2O5
Smiles	C#CCCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(CO)C(O)=O)=O)C1=O
InChI	InChI=1S/C26H24N2O5/c1-2-3-15-28-23(30)20-21(24(28)31)26(16-29,25(32)33)27-22(20)19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h1,4-14,20-22,27,29H,3,15-16H2,(H,32,33)
InChIK	SMMCROKGJCPVQJ-UHFFFAOYSA-N
TotalMolweight	444.486
Molweight	444.486
MonoisotopicMass	444.168523
CLogP	-0.636
CLogS	-3.687
H Acceptors	7
H Donors	3
TotalSurfaceArea	333.23
Relative PSA	0.24106
PolarSurfaceArea	106.94
Druglikeness	3.2267
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.54545
Fragments	1
Non HAtoms	33
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	4
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	unknown chirality

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

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