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2-chloro-5-[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:C23H17N2O5Cl Mutagenic:high Tumorigenic:high Reproductive Effective:high 2-chloro-5-[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.
MolName2-chloro-5-[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
MolecularFormulaC23H17N2O5Cl
SmilesOC(c(cc(cc1)-c2ccc(/C=N\N(C([C@H]([C@H]34)[C@@H]5C=C[C@H]4C54CC4)=O)C3=O)o2)c1Cl)=O
InChIInChI=1S/C23H17ClN2O5/c24-16-5-1-11(9-13(16)22(29)30)17-6-2-12(31-17)10-25-26-20(27)18-14-3-4-15(19(18)21(26)28)23(14)7-8-23/h1-6,9-10,14-15,18-19H,7-8H2,(H,29,30)/t14-,15-,18-,19+/m1/s1
InChIKGVNHGGOBTZGUGO-RGCFKVTRSA-N
TotalMolweight436.85
Molweight436.85
MonoisotopicMass436.0826
CLogP3.0761
CLogS-5.9
H Acceptors7
H Donors1
TotalSurfaceArea293.22
Relative PSA0.27757
PolarSurfaceArea100.18
Druglikeness7.2494
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantlow
Nasty Functionsimine/hydrazone of aldehyde
Shape Index0.51613
Fragments1
Non HAtoms31
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond4
Rings Closures6
Small Rings7
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms8
Symmetricatoms1
AcidicOxygens1
StereoConthis enantiomer

Request More Details | 2-chloro-5-[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


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