8-(azepan-1-ium-1-ylmethyl)-3-(2,4-dichlorophenyl)-7-hydroxychromen-4-one

Formula:C22H22NO3Cl2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 8-(azepan-1-ium-1-ylmethyl)-3-(2,4-dichlorophenyl)-7-hydroxychromen-4-one is a drug-like molecule.

MolName	8-(azepan-1-ium-1-ylmethyl)-3-(2,4-dichlorophenyl)-7-hydroxychromen-4-one
MolecularFormula	C22H22NO3Cl2
Smiles	Oc(cc1)c(C[NH+]2CCCCCC2)c(OC=C2c(ccc(Cl)c3)c3Cl)c1C2=O
InChI	InChI=1S/C22H21Cl2NO3/c23-14-5-6-15(19(24)11-14)18-13-28-22-16(21(18)27)7-8-20(26)17(22)12-25-9-3-1-2-4-10-25/h5-8,11,13,26H,1-4,9-10,12H2/p+1
InChIK	BFHHVFRLXHSMES-UHFFFAOYSA-O
TotalMolweight	419.327
Molweight	419.327
MonoisotopicMass	418.097673
CLogP	2.5188
CLogS	-5.531
H Acceptors	4
H Donors	2
TotalSurfaceArea	316.33
Relative PSA	0.16985
PolarSurfaceArea	50.97
Druglikeness	-5.5353
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.53571
Fragments	1
Non HAtoms	28
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Symmetricatoms	3
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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