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(1R,2R,6S,7S)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

Formula:C22H17N3O5 Mutagenic:high Tumorigenic:high Reproductive Effective:high (1R,2R,6S,7S)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is a drug-like molecule.
MolName(1R,2R,6S,7S)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
MolecularFormulaC22H17N3O5
Smiles[O-][N+](c(cc1)ccc1-c1ccc(/C=N\N(C([C@H]([C@H]23)[C@@H]4C=C[C@H]3C43CC3)=O)C2=O)o1)=O
InChIInChI=1S/C22H17N3O5/c26-20-18-15-6-7-16(22(15)9-10-22)19(18)21(27)24(20)23-11-14-5-8-17(30-14)12-1-3-13(4-2-12)25(28)29/h1-8,11,15-16,18-19H,9-10H2/t15-,16-,18-,19+/m1/s1
InChIKVUCKIMOXUOPIOH-RWQQGDIJSA-N
TotalMolweight403.393
Molweight403.393
MonoisotopicMass403.116822
CLogP2.0634
CLogS-5.611
H Acceptors8
TotalSurfaceArea277.37
Relative PSA0.30887
PolarSurfaceArea108.7
Druglikeness2.2849
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantlow
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.56667
Fragments1
Non HAtoms30
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond4
Rings Closures6
Small Rings7
Aromatic Rings2
Aromatic Atoms11
Sp3Atoms8
Symmetricatoms3
AcidicOxygens1
StereoConthis enantiomer

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