(E)-4-oxo-4-[(2-oxoazepan-3-yl)amino]but-2-enoic acid

Formula:C10H14N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-oxo-4-[(2-oxoazepan-3-yl)amino]but-2-enoic acid is a drug-like molecule.

MolName	(E)-4-oxo-4-[(2-oxoazepan-3-yl)amino]but-2-enoic acid
MolecularFormula	C10H14N2O4
Smiles	OC(/C=C/C(NC(CCCCN1)C1=O)=O)=O
InChI	InChI=1S/C10H14N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h4-5,7H,1-3,6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m0/s1
InChIK	FRJXIXDOYXQZRB-ZETCQYMHSA-N
TotalMolweight	226.231
Molweight	226.231
MonoisotopicMass	226.095358
CLogP	-0.9411
CLogS	-1.039
H Acceptors	6
H Donors	3
TotalSurfaceArea	176.56
Relative PSA	0.42558
PolarSurfaceArea	95.5
Druglikeness	0.4668
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.625
Fragments	1
Non HAtoms	16
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	1
Rotatable Bond	3
Rings Closures	1
Small Rings	1
Sp3Atoms	6
Amides	2
AcidicOxygens	1
StereoCon	racemate

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