2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile

Formula:C18H12N3O3Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile is a drug-like molecule.

MolName	2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
MolecularFormula	C18H12N3O3Br
Smiles	N#CCOc(ccc(/C=C(/C(NN1c2ccccc2)=O)\C1=O)c1)c1Br
InChI	InChI=1S/C18H12BrN3O3/c19-15-11-12(6-7-16(15)25-9-8-20)10-14-17(23)21-22(18(14)24)13-4-2-1-3-5-13/h1-7,10-11H,9H2,(H,21,23)
InChIK	LJIIXVGDRGBODJ-UHFFFAOYSA-N
TotalMolweight	398.215
Molweight	398.215
MonoisotopicMass	397.006203
CLogP	1.6507
CLogS	-4.19
H Acceptors	6
H Donors	1
TotalSurfaceArea	265.59
Relative PSA	0.24342
PolarSurfaceArea	82.43
Druglikeness	-2.2639
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.64
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
StereoCon

Click to Load Molecule:

1 - 2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile | 2 - 2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile

Request More Details | 2-[2-bromo-4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments