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[(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

Formula:C33H30N4O8 Mutagenic:none Tumorigenic:none Reproductive Effective:high [(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is not a drug-like molecule.
MolName[(7Z)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
MolecularFormulaC33H30N4O8
Smiles[O-][N+](c(cc(cc1)C(N(C(C2CCC3)c(cc4)cc5c4OCO5)N=C2/C3=C\c(cc2)cc3c2OCO3)=O)c1N1CCOCC1)=O
InChIInChI=1S/C33H30N4O8/c38-33(23-5-7-25(26(16-23)37(39)40)35-10-12-41-13-11-35)36-32(22-6-9-28-30(17-22)45-19-43-28)24-3-1-2-21(31(24)34-36)14-20-4-8-27-29(15-20)44-18-42-27/h4-9,14-17,24,32H,1-3,10-13,18-19H2
InChIKVXGNXCVRIIXHSM-UHFFFAOYSA-N
TotalMolweight610.621
Molweight610.621
MonoisotopicMass610.206366
CLogP4.8267
CLogS-7.557
H Acceptors12
TotalSurfaceArea433.82
Relative PSA0.25833
PolarSurfaceArea127.88
Druglikeness-3.7217
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.42222
Fragments1
Non HAtoms45
NonCHAtoms12
Electronegative Atoms12
StereoCenters2
Rotatable Bond5
Rings Closures8
Small Rings8
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms18
Symmetricatoms2
Amines1
Aromatic Amines1
AcidicOxygens1
StereoConunknown chirality

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