4-[[(E)-2-cyano-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]amino]benzoic acid

Formula:C13H13N3O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[[(E)-2-cyano-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]amino]benzoic acid is a drug-like molecule.

MolName	4-[[(E)-2-cyano-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]amino]benzoic acid
MolecularFormula	C13H13N3O4
Smiles	N#C/C(/C(NCCO)=O)=C\Nc(cc1)ccc1C(O)=O
InChI	InChI=1S/C13H13N3O4/c14-7-10(12(18)15-5-6-17)8-16-11-3-1-9(2-4-11)13(19)20/h1-4,8,16-17H,5-6H2,(H,15,18)(H,19,20)
InChIK	ISTJVAYTDZZLCF-UHFFFAOYSA-N
TotalMolweight	275.263
Molweight	275.263
MonoisotopicMass	275.090607
CLogP	-0.585
CLogS	-2.015
H Acceptors	7
H Donors	4
TotalSurfaceArea	218.32
Relative PSA	0.40656
PolarSurfaceArea	122.45
Druglikeness	-1.5342
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.7
Fragments	1
Non HAtoms	20
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	6
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	4
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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