3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-8-prop-2-enylchromen-2-one

Formula:C26H27N2O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-8-prop-2-enylchromen-2-one is a drug-like molecule.

MolName	3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-8-prop-2-enylchromen-2-one
MolecularFormula	C26H27N2O3
Smiles	C=CCc1cccc(C=C2C(N3CC[NH+](C/C=C/c4ccccc4)CC3)=O)c1OC2=O
InChI	InChI=1S/C26H26N2O3/c1-2-8-21-12-6-13-22-19-23(26(30)31-24(21)22)25(29)28-17-15-27(16-18-28)14-7-11-20-9-4-3-5-10-20/h2-7,9-13,19H,1,8,14-18H2/p+1
InChIK	OXEVSPHGVPJFKM-UHFFFAOYSA-O
TotalMolweight	415.511
Molweight	415.511
MonoisotopicMass	415.202168
CLogP	2.0579
CLogS	-3.72
H Acceptors	5
H Donors	1
TotalSurfaceArea	344.47
Relative PSA	0.16611
PolarSurfaceArea	51.05
Druglikeness	-1.2523
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions	twice activated DB
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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