3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoic acid

Formula:C23H18N2O5 Mutagenic:high Tumorigenic:high Reproductive Effective:high 3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoic acid is a drug-like molecule.

MolName	3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoic acid
MolecularFormula	C23H18N2O5
Smiles	OC(c1cccc(-c2ccc(/C=N\N(C([C@H]([C@H]34)[C@@H]5C=C[C@H]4C54CC4)=O)C3=O)o2)c1)=O
InChI	InChI=1S/C23H18N2O5/c26-20-18-15-5-6-16(23(15)8-9-23)19(18)21(27)25(20)24-11-14-4-7-17(30-14)12-2-1-3-13(10-12)22(28)29/h1-7,10-11,15-16,18-19H,8-9H2,(H,28,29)/t15-,16+,18-,19-/m1/s1
InChIK	KSYBQTNHXKOQCW-UKBAYJJMSA-N
TotalMolweight	402.405
Molweight	402.405
MonoisotopicMass	402.121573
CLogP	2.4701
CLogS	-5.164
H Acceptors	7
H Donors	1
TotalSurfaceArea	277.8
Relative PSA	0.29298
PolarSurfaceArea	100.18
Druglikeness	7.2119
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	low
Nasty Functions	imine/hydrazone of aldehyde
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	4
Rotatable Bond	4
Rings Closures	6
Small Rings	7
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	8
Symmetricatoms	1
AcidicOxygens	1
StereoCon	this enantiomer

Click to Load Molecule:

1 - 3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoic acid

Request More Details | 3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments