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13-[(E)-2-(2-nitrophenyl)ethenyl]-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

Formula:C28H18N2O4 Mutagenic:high Tumorigenic:high Reproductive Effective:none 13-[(E)-2-(2-nitrophenyl)ethenyl]-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is not a drug-like molecule.
MolName13-[(E)-2-(2-nitrophenyl)ethenyl]-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
MolecularFormulaC28H18N2O4
Smiles[O-][N+](c1c(/C=C/C2C(C(Oc3c4cccc3)=O)=C4Nc3c2c2ccccc2cc3)cccc1)=O
InChIInChI=1S/C28H18N2O4/c31-28-26-21(15-13-18-8-2-5-11-23(18)30(32)33)25-19-9-3-1-7-17(19)14-16-22(25)29-27(26)20-10-4-6-12-24(20)34-28/h1-16,21,29H/t21-/m0/s1
InChIKFBCKYUMYDFCENI-NRFANRHFSA-N
TotalMolweight446.461
Molweight446.461
MonoisotopicMass446.126658
CLogP5.4729
CLogS-7.549
H Acceptors6
H Donors1
TotalSurfaceArea325.18
Relative PSA0.19964
PolarSurfaceArea84.15
Druglikeness-3.6895
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.38235
Fragments1
Non HAtoms34
NonCHAtoms6
Electronegative Atoms6
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms3
AcidicOxygens1
StereoConracemate

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