1-[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

Formula:C22H20N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:high 1-[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is a drug-like molecule.

MolName	1-[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
MolecularFormula	C22H20N2O6
Smiles	OC(C(CCC1)N1C(/C(/NC(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C22H20N2O6/c25-20(15-5-2-1-3-6-15)23-16(21(26)24-10-4-7-17(24)22(27)28)11-14-8-9-18-19(12-14)30-13-29-18/h1-3,5-6,8-9,11-12,17H,4,7,10,13H2,(H,23,25)(H,27,28)/t17-/m0/s1
InChIK	USDFRWGXLQCRDH-KRWDZBQOSA-N
TotalMolweight	408.409
Molweight	408.409
MonoisotopicMass	408.132138
CLogP	2.9324
CLogS	-4.254
H Acceptors	8
H Donors	2
TotalSurfaceArea	299.63
Relative PSA	0.29113
PolarSurfaceArea	105.17
Druglikeness	4.2357
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.43333
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
StereoCenters	1
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon	racemate

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1 - 1-[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid | 2 - 1-[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

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