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(1S,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

Formula:C22H16N3O5Br Mutagenic:high Tumorigenic:high Reproductive Effective:high (1S,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is a drug-like molecule.
MolName(1S,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
MolecularFormulaC22H16N3O5Br
Smiles[O-][N+](c(cc1)cc(Br)c1-c1ccc(/C=N\N(C([C@H]2[C@H]([C@@H]3[C@H]4C3)C=C[C@H]4[C@@H]22)=O)C2=O)o1)=O
InChIInChI=1S/C22H16BrN3O5/c23-17-7-10(26(29)30)1-3-14(17)18-6-2-11(31-18)9-24-25-21(27)19-12-4-5-13(16-8-15(12)16)20(19)22(25)28/h1-7,9,12-13,15-16,19-20H,8H2/t12-,13+,15-,16-,19+,20-/m1/s1
InChIKYOLRTDIEYOGEPB-GPLACSQGSA-N
TotalMolweight482.289
Molweight482.289
MonoisotopicMass481.027333
CLogP2.7264
CLogS-6.428
H Acceptors8
TotalSurfaceArea296.83
Relative PSA0.28862
PolarSurfaceArea108.7
Druglikeness0.43456
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.54839
Fragments1
Non HAtoms31
NonCHAtoms9
Electronegative Atoms9
StereoCenters6
Rotatable Bond4
Rings Closures6
Small Rings9
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms8
AcidicOxygens1
StereoConthis enantiomer

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