4-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate

Formula:C22H17N2O5 Mutagenic:high Tumorigenic:high Reproductive Effective:high 4-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate is a drug-like molecule.

MolName	4-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
MolecularFormula	C22H17N2O5
Smiles	[O-]C(c(cc1)ccc1-c1ccc(/C=N\N(C([C@H]2[C@@H](CC3)C=C[C@@H]3[C@@H]22)=O)C2=O)o1)=O
InChI	InChI=1S/C22H18N2O5/c25-20-18-13-3-4-14(6-5-13)19(18)21(26)24(20)23-11-16-9-10-17(29-16)12-1-7-15(8-2-12)22(27)28/h1-4,7-11,13-14,18-19H,5-6H2,(H,27,28)/p-1/t13-,14+,18-,19-/m1/s1
InChIK	RTWHMHDTOXWSFN-GTYSZEQSSA-M
TotalMolweight	389.386
Molweight	389.386
MonoisotopicMass	389.113748
CLogP	0.4285
CLogS	-5.011
H Acceptors	7
TotalSurfaceArea	282.07
Relative PSA	0.29273
PolarSurfaceArea	103.01
Druglikeness	6.1845
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde
Shape Index	0.55172
Fragments	1
Non HAtoms	29
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	4
Rotatable Bond	4
Rings Closures	5
Small Rings	6
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Symmetricatoms	2
AcidicOxygens	1
StereoCon	this enantiomer

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1 - 4-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate | 2 - 4-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate

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