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

Formula:C22H20N2O8 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]pentanedioic acid is a drug-like molecule.

MolName	2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]pentanedioic acid
MolecularFormula	C22H20N2O8
Smiles	OC(CCC(C(O)=O)NC(/C(/NC(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C22H20N2O8/c25-19(26)9-7-15(22(29)30)23-21(28)16(24-20(27)14-4-2-1-3-5-14)10-13-6-8-17-18(11-13)32-12-31-17/h1-6,8,10-11,15H,7,9,12H2,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/t15-/m0/s1
InChIK	XKJQNQDSTLBSBS-HNNXBMFYSA-N
TotalMolweight	440.407
Molweight	440.407
MonoisotopicMass	440.121968
CLogP	1.9483
CLogS	-4.245
H Acceptors	10
H Donors	4
TotalSurfaceArea	324.63
Relative PSA	0.37359
PolarSurfaceArea	151.26
Druglikeness	-8.7188
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.4375
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	9
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	2
Amides	2
AcidicOxygens	2
StereoCon	racemate

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

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