2-chloro-5-[3-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

Formula:C23H18N3O6Cl Mutagenic:none Tumorigenic:high Reproductive Effective:high 2-chloro-5-[3-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is a drug-like molecule.

MolName	2-chloro-5-[3-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
MolecularFormula	C23H18N3O6Cl
Smiles	Cc1cc(/C=C(/C(NC(N2Cc3ccco3)=O)=O)\C2=O)c(C)n1-c(cc1)cc(C(O)=O)c1Cl
InChI	InChI=1S/C23H18ClN3O6/c1-12-8-14(13(2)27(12)15-5-6-19(24)17(10-15)22(30)31)9-18-20(28)25-23(32)26(21(18)29)11-16-4-3-7-33-16/h3-10H,11H2,1-2H3,(H,30,31)(H,25,28,32)/b18-9-
InChIK	CMBQMAIAEQZARQ-NVMNQCDNSA-N
TotalMolweight	467.864
Molweight	467.864
MonoisotopicMass	467.088414
CLogP	2.3388
CLogS	-6.845
H Acceptors	9
H Donors	2
TotalSurfaceArea	335.69
Relative PSA	0.30162
PolarSurfaceArea	121.85
Druglikeness	5.9983
Mutagenic	none
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.48485
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	4
Amides	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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1 - 2-chloro-5-[3-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid | 2 - 2-chloro-5-[3-[(Z)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

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