2-[4-(1-adamantyl)-2-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]acetonitrile

Formula:C24H24N4O5 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[4-(1-adamantyl)-2-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]acetonitrile is a drug-like molecule.

MolName	2-[4-(1-adamantyl)-2-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]acetonitrile
MolecularFormula	C24H24N4O5
Smiles	N#CCOc1c(/C=C/C(NC2=O)=NC(O)=C2[N+]([O-])=O)cc(C2(CC(C3)C4)CC4CC3C2)cc1
InChI	InChI=1S/C24H24N4O5/c25-5-6-33-19-3-2-18(24-11-14-7-15(12-24)9-16(8-14)13-24)10-17(19)1-4-20-26-22(29)21(28(31)32)23(30)27-20/h1-4,10,14-16H,6-9,11-13H2,(H2,26,27,29,30)
InChIK	ZZBOGZLYKYBRJV-UHFFFAOYSA-N
TotalMolweight	448.478
Molweight	448.478
MonoisotopicMass	448.174671
CLogP	1.6317
CLogS	-7.192
H Acceptors	9
H Donors	2
TotalSurfaceArea	326.82
Relative PSA	0.31543
PolarSurfaceArea	140.53
Druglikeness	-6.585
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	polar activated DB
Shape Index	0.45455
Fragments	1
Non HAtoms	33
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	5
Small Rings	6
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	14
Symmetricatoms	6
Amides	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon

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1 - 2-[4-(1-adamantyl)-2-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]acetonitrile | 2 - 2-[4-(1-adamantyl)-2-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]phenoxy]acetonitrile

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