[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

Formula:C23H23NO5 Mutagenic:none Tumorigenic:none Reproductive Effective:high [2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is a drug-like molecule.

MolName	[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
MolecularFormula	C23H23NO5
Smiles	N#C/C(/C(OCC(C1(CC(C2)C3)CC3CC2C1)=O)=O)=C\c(cc1)cc2c1OCO2
InChI	InChI=1S/C23H23NO5/c24-11-18(6-14-1-2-19-20(7-14)29-13-28-19)22(26)27-12-21(25)23-8-15-3-16(9-23)5-17(4-15)10-23/h1-2,6-7,15-17H,3-5,8-10,12-13H2
InChIK	OCVDXYIFSPLBSM-UHFFFAOYSA-N
TotalMolweight	393.438
Molweight	393.438
MonoisotopicMass	393.157624
CLogP	3.57
CLogS	-5.487
H Acceptors	6
TotalSurfaceArea	289.17
Relative PSA	0.24083
PolarSurfaceArea	85.62
Druglikeness	-1.4055
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	5
Small Rings	6
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	15
Symmetricatoms	6
StereoCon

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