3,4-dimethyl-9-[(2R)-2-phenylpropyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one

Formula:C22H24NO3 Mutagenic:none Tumorigenic:none Reproductive Effective:high 3,4-dimethyl-9-[(2R)-2-phenylpropyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one is a drug-like molecule.

MolName	3,4-dimethyl-9-[(2R)-2-phenylpropyl]-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
MolecularFormula	C22H24NO3
Smiles	C[C@@H](C[NH+](C1)COc(cc2)c1c(O1)c2C(C)=C(C)C1=O)c1ccccc1
InChI	InChI=1S/C22H23NO3/c1-14(17-7-5-4-6-8-17)11-23-12-19-20(25-13-23)10-9-18-15(2)16(3)22(24)26-21(18)19/h4-10,14H,11-13H2,1-3H3/p+1/t14-/m0/s1
InChIK	QJFPWEKUNYSZTG-AWEZNQCLSA-O
TotalMolweight	350.437
Molweight	350.437
MonoisotopicMass	350.175619
CLogP	1.7861
CLogS	-4.233
H Acceptors	4
H Donors	1
TotalSurfaceArea	281.59
Relative PSA	0.1798
PolarSurfaceArea	39.97
Druglikeness	-2.5241
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.53846
Fragments	1
Non HAtoms	26
NonCHAtoms	4
Electronegative Atoms	4
StereoCenters	2
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	2
BasicNitrogens	1
StereoCon	unknown chirality

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