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

Formula:C20H20N2O5 Mutagenic:high Tumorigenic:none Reproductive Effective:none 4-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid is a drug-like molecule.

MolName	4-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
MolecularFormula	C20H20N2O5
Smiles	OC(CCC(N(C(C1CCC2)c3ccco3)N=C1/C2=C/c1ccco1)=O)=O
InChI	InChI=1S/C20H20N2O5/c23-17(8-9-18(24)25)22-20(16-7-3-11-27-16)15-6-1-4-13(19(15)21-22)12-14-5-2-10-26-14/h2-3,5,7,10-12,15,20H,1,4,6,8-9H2,(H,24,25)
InChIK	JLULDRWPVOVHHE-UHFFFAOYSA-N
TotalMolweight	368.388
Molweight	368.388
MonoisotopicMass	368.137223
CLogP	2.4226
CLogS	-3.781
H Acceptors	7
H Donors	1
TotalSurfaceArea	279.03
Relative PSA	0.29552
PolarSurfaceArea	96.25
Druglikeness	0.5094
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.48148
Fragments	1
Non HAtoms	27
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	2
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	10
Sp3Atoms	8
AcidicOxygens	1
StereoCon	unknown chirality

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