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(E)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

Formula:C31H31N7O4 Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is not a drug-like molecule.
MolName(E)-3-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
MolecularFormulaC31H31N7O4
SmilesN#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\C(CC/C1=C\c2cccc([N+]([O-])=O)c2)=C1N1CCOCC1
InChIInChI=1S/C31H31N7O4/c32-22-26(30-33-34-31(36-13-17-42-18-14-36)37(30)27-6-2-1-3-7-27)21-25-10-9-24(29(25)35-11-15-41-16-12-35)19-23-5-4-8-28(20-23)38(39)40/h1-8,19-21H,9-18H2
InChIKAFNBJKSQNCCNOD-UHFFFAOYSA-N
TotalMolweight565.632
Molweight565.632
MonoisotopicMass565.243753
CLogP1.8626
CLogS-6.572
H Acceptors11
TotalSurfaceArea434.92
Relative PSA0.22967
PolarSurfaceArea125.26
Druglikeness-6.8457
Mutagenicnone
Tumorigenicnone
Reproductive Effectivelow
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.42857
Fragments1
Non HAtoms42
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms13
Symmetricatoms6
Aromatic Nitrogens3
BasicNitrogens1
AcidicOxygens1
StereoCon

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