(E)-4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid

Formula:C9H12O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid is a drug-like molecule.

MolName	(E)-4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
MolecularFormula	C9H12O5
Smiles	OC(/C=C/C(OCC1OCCC1)=O)=O
InChI	InChI=1S/C9H12O5/c10-8(11)3-4-9(12)14-6-7-2-1-5-13-7/h3-4,7H,1-2,5-6H2,(H,10,11)/t7-/m1/s1
InChIK	MHSHLGONJVWDLU-SSDOTTSWSA-N
TotalMolweight	200.189
Molweight	200.189
MonoisotopicMass	200.068475
CLogP	-0.1911
CLogS	-1.059
H Acceptors	5
H Donors	1
TotalSurfaceArea	155.89
Relative PSA	0.37963
PolarSurfaceArea	72.83
Druglikeness	-4.4215
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.71429
Fragments	1
Non HAtoms	14
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	1
Rotatable Bond	5
Rings Closures	1
Small Rings	1
Sp3Atoms	8
AcidicOxygens	1
StereoCon	racemate

Click to Load Molecule: