(E)-3-[2,4-diamino-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

Formula:C12H12N2O4 Mutagenic:high Tumorigenic:none Reproductive Effective:none (E)-3-[2,4-diamino-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-[2,4-diamino-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
MolecularFormula	C12H12N2O4
Smiles	Nc1cc(N)c(/C=C/C(O)=O)cc1/C=C/C(O)=O
InChI	InChI=1S/C12H12N2O4/c13-9-6-10(14)8(2-4-12(17)18)5-7(9)1-3-11(15)16/h1-6H,13-14H2,(H,15,16)(H,17,18)
InChIK	DEGQQTAZSWEXKO-UHFFFAOYSA-N
TotalMolweight	248.237
Molweight	248.237
MonoisotopicMass	248.079708
CLogP	-0.0664
CLogS	-2.534
H Acceptors	6
H Donors	4
TotalSurfaceArea	191.5
Relative PSA	0.43248
PolarSurfaceArea	126.64
Druglikeness	0.34327
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	1,3-diamino-aryl
Shape Index	0.61111
Fragments	1
Non HAtoms	18
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	2
Symmetricatoms	8
Amines	2
Aromatic Amines	2
AcidicOxygens	2
StereoCon

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