[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate

Formula:C25H21N3O7 Mutagenic:high Tumorigenic:none Reproductive Effective:none [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate is a drug-like molecule.

MolName	[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate
MolecularFormula	C25H21N3O7
Smiles	[O-][N+](c1cc(C(OCC(N(C(C2CCC3)c4ccco4)N=C2/C3=C/c2ccco2)=O)=O)ccc1)=O
InChI	InChI=1S/C25H21N3O7/c29-22(15-35-25(30)17-6-1-7-18(13-17)28(31)32)27-24(21-10-4-12-34-21)20-9-2-5-16(23(20)26-27)14-19-8-3-11-33-19/h1,3-4,6-8,10-14,20,24H,2,5,9,15H2
InChIK	WCXXQRNMLPSGFV-UHFFFAOYSA-N
TotalMolweight	475.456
Molweight	475.456
MonoisotopicMass	475.137952
CLogP	2.8702
CLogS	-5.299
H Acceptors	10
TotalSurfaceArea	352.35
Relative PSA	0.31157
PolarSurfaceArea	131.07
Druglikeness	-3.5304
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.48571
Fragments	1
Non HAtoms	35
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	2
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	8
AcidicOxygens	1
StereoCon	unknown chirality

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1 - [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate | 2 - [2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-nitrobenzoate

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