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2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[(Z)-2-[6'-[(2-nitrophenyl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyethylideneamino]amino]acetic acid

Formula:C37H26N4O12 Mutagenic:high Tumorigenic:high Reproductive Effective:high 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[(Z)-2-[6'-[(2-nitrophenyl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyethylideneamino]amino]acetic acid is not a drug-like molecule.
MolName2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[(Z)-2-[6'-[(2-nitrophenyl)methoxy]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxyethylideneamino]amino]acetic acid
MolecularFormulaC37H26N4O12
Smiles[O-][N+](c1c(COc2cc(Oc3c(C4(c5c6cccc5)OC6=O)ccc(OC/C=N\N(CC(O)=O)C(CN(C(C=C5)=O)C5=O)=O)c3)c4cc2)cccc1)=O
InChIInChI=1S/C37H26N4O12/c42-32-13-14-33(43)39(32)19-34(44)40(20-35(45)46)38-15-16-50-23-9-11-27-30(17-23)52-31-18-24(51-21-22-5-1-4-8-29(22)41(48)49)10-12-28(31)37(27)26-7-3-2-6-25(26)36(47)53-37/h1-15,17-18H,16,19-21H2,(H,45,46)/t37-/m0/s1
InChIKGZOXQBWBZZHYKA-QNGWXLTQSA-N
TotalMolweight718.629
Molweight718.629
MonoisotopicMass718.154726
CLogP2.0523
CLogS-6.116
H Acceptors16
H Donors1
TotalSurfaceArea508.12
Relative PSA0.32931
PolarSurfaceArea207.16
Druglikeness-12.552
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.43396
Fragments1
Non HAtoms53
NonCHAtoms16
Electronegative Atoms16
StereoCenters1
Rotatable Bond12
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms11
Symmetricatoms3
Amides1
AcidicOxygens2
StereoConracemate

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