(Z)-N-(1-adamantyl)-4-(4-bromophenyl)-4-hydroxy-2-oxobut-3-enamide

Formula:C20H22NO3Br Mutagenic:none Tumorigenic:none Reproductive Effective:low (Z)-N-(1-adamantyl)-4-(4-bromophenyl)-4-hydroxy-2-oxobut-3-enamide is a drug-like molecule.

MolName	(Z)-N-(1-adamantyl)-4-(4-bromophenyl)-4-hydroxy-2-oxobut-3-enamide
MolecularFormula	C20H22NO3Br
Smiles	O/C(/c(cc1)ccc1Br)=C\C(C(NC1(CC(C2)C3)CC3CC2C1)=O)=O
InChI	InChI=1S/C20H22BrNO3/c21-16-3-1-15(2-4-16)17(23)8-18(24)19(25)22-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14,23H,5-7,9-11H2,(H,22,25)
InChIK	MLDWKUUADCMYCW-UHFFFAOYSA-N
TotalMolweight	404.303
Molweight	404.303
MonoisotopicMass	403.078305
CLogP	2.9243
CLogS	-4.615
H Acceptors	4
H Donors	2
TotalSurfaceArea	259.88
Relative PSA	0.19486
PolarSurfaceArea	66.4
Druglikeness	-1.3974
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	high
Nasty Functions
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	4
Rings Closures	4
Small Rings	5
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	11
Symmetricatoms	8
Amides	1
StereoCon

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