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

Formula:C22H16N3O5Cl Mutagenic:high Tumorigenic:high Reproductive Effective:high (1S,2S,6R,7R,8S,10R)-4-[(Z)-[5-(4-chloro-3-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,8S,10R)-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
MolecularFormulaC22H16N3O5Cl
Smiles[O-][N+](c(cc(cc1)-c2ccc(/C=N\N(C([C@H]3[C@H]([C@H]4[C@@H]5C4)C=C[C@H]5[C@@H]33)=O)C3=O)o2)c1Cl)=O
InChIInChI=1S/C22H16ClN3O5/c23-16-5-1-10(7-17(16)26(29)30)18-6-2-11(31-18)9-24-25-21(27)19-12-3-4-13(15-8-14(12)15)20(19)22(25)28/h1-7,9,12-15,19-20H,8H2/t12-,13+,14-,15-,19+,20-/m0/s1
InChIKSNWXRRXECORCIY-RBTUGDOASA-N
TotalMolweight437.838
Molweight437.838
MonoisotopicMass437.077849
CLogP2.6072
CLogS-6.33
H Acceptors8
TotalSurfaceArea293.62
Relative PSA0.29177
PolarSurfaceArea108.7
Druglikeness2.2603
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.51613
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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