(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one

Formula:C16H17N2OCl2F3 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one is a drug-like molecule.

MolName	(E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one
MolecularFormula	C16H17N2OCl2F3
Smiles	O=C(C(F)(F)F)/C=C/N1CCN(Cc(ccc(Cl)c2)c2Cl)CCC1
InChI	InChI=1S/C16H17Cl2F3N2O/c17-13-3-2-12(14(18)10-13)11-23-6-1-5-22(8-9-23)7-4-15(24)16(19,20)21/h2-4,7,10H,1,5-6,8-9,11H2
InChIK	SFQZDDIGGMFERI-UHFFFAOYSA-N
TotalMolweight	381.224
Molweight	381.224
MonoisotopicMass	380.067001
CLogP	3.4149
CLogS	-3.897
H Acceptors	3
TotalSurfaceArea	267.47
Relative PSA	0.075298
PolarSurfaceArea	23.55
Druglikeness	-29.465
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.625
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
Symmetricatoms	2
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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1 - (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one | 2 - (E)-4-[4-[(2,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-1,1,1-trifluorobut-3-en-2-one

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