3-[(E)-2-phenylethenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylic acid

Formula:C17H17NO4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(E)-2-phenylethenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylic acid is a drug-like molecule.

MolName	3-[(E)-2-phenylethenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylic acid
MolecularFormula	C17H17NO4
Smiles	OC(C(C1C=CC2NC1/C=C/c1ccccc1)C2C(O)=O)=O
InChI	InChI=1S/C17H17NO4/c19-16(20)14-11-7-9-13(15(14)17(21)22)18-12(11)8-6-10-4-2-1-3-5-10/h1-9,11-15,18H,(H,19,20)(H,21,22)/b8-6+
InChIK	PNTCMSVUBGLHGH-SOFGYWHQSA-N
TotalMolweight	299.325
Molweight	299.325
MonoisotopicMass	299.115759
CLogP	-1.2098
CLogS	-2.709
H Acceptors	5
H Donors	3
TotalSurfaceArea	221.42
Relative PSA	0.28787
PolarSurfaceArea	86.63
Druglikeness	0.74115
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.54545
Fragments	1
Non HAtoms	22
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	5
Rotatable Bond	4
Rings Closures	3
Small Rings	4
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
Symmetricatoms	2
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	2
StereoCon	unknown chirality

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1 - 3-[(E)-2-phenylethenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylic acid | 2 - 3-[(E)-2-phenylethenyl]-2-azabicyclo[2.2.2]oct-7-ene-5,6-dicarboxylic acid

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