3-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid

Formula:C21H16N3O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid is a drug-like molecule.

MolName	3-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
MolecularFormula	C21H16N3O6Cl
Smiles	OC(c1cccc(NC(CCC(N/N=C\C2=COc(cc(cc3)Cl)c3C2=O)=O)=O)c1)=O
InChI	InChI=1S/C21H16ClN3O6/c22-14-4-5-16-17(9-14)31-11-13(20(16)28)10-23-25-19(27)7-6-18(26)24-15-3-1-2-12(8-15)21(29)30/h1-5,8-11H,6-7H2,(H,24,26)(H,25,27)(H,29,30)
InChIK	RJHCYALKRNZRCL-UHFFFAOYSA-N
TotalMolweight	441.826
Molweight	441.826
MonoisotopicMass	441.072764
CLogP	2.2612
CLogS	-5.364
H Acceptors	9
H Donors	3
TotalSurfaceArea	322.2
Relative PSA	0.34044
PolarSurfaceArea	134.16
Druglikeness	4.2599
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.64516
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Amides	1
AcidicOxygens	1
StereoCon

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1 - 3-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid | 2 - 3-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid

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