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(15S,19S)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

Formula:C25H16N2O6 Mutagenic:none Tumorigenic:none Reproductive Effective:high (15S,19S)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is a drug-like molecule.
MolName(15S,19S)-17-(3-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
MolecularFormulaC25H16N2O6
Smiles[O-][N+](c1cc(N(C([C@H]([C@H]2C3(C(O)=O)c4c5cccc4)C5c4c3cccc4)=O)C2=O)ccc1)=O
InChIInChI=1S/C25H16N2O6/c28-22-20-19-15-8-1-3-10-17(15)25(24(30)31,18-11-4-2-9-16(18)19)21(20)23(29)26(22)13-6-5-7-14(12-13)27(32)33/h1-12,19-21H,(H,30,31)/t19?,20-,21+,25?/m0/s1
InChIKYENHTYPOZRMSEV-YRSZXAOTSA-N
TotalMolweight440.41
Molweight440.41
MonoisotopicMass440.100838
CLogP1.4648
CLogS-4.574
H Acceptors8
H Donors1
TotalSurfaceArea293.76
Relative PSA0.2934
PolarSurfaceArea120.5
Druglikeness-2.6807
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.36364
Fragments1
Non HAtoms33
NonCHAtoms8
Electronegative Atoms8
StereoCenters2
Rotatable Bond3
Rings Closures6
Small Rings7
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Symmetricatoms6
Amides1
AcidicOxygens2
StereoConthis enantiomer

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