(E)-4-[4-(azepan-1-yl)-3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid

Formula:C20H23N3O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[4-(azepan-1-yl)-3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[4-(azepan-1-yl)-3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
MolecularFormula	C20H23N3O6
Smiles	OC(/C=C/C(Nc(cc1)cc(NC(/C=C/C(O)=O)=O)c1N1CCCCCC1)=O)=O
InChI	InChI=1S/C20H23N3O6/c24-17(7-9-19(26)27)21-14-5-6-16(23-11-3-1-2-4-12-23)15(13-14)22-18(25)8-10-20(28)29/h5-10,13H,1-4,11-12H2,(H,21,24)(H,22,25)(H,26,27)(H,28,29)
InChIK	WLQLCLMLFMISQH-UHFFFAOYSA-N
TotalMolweight	401.418
Molweight	401.418
MonoisotopicMass	401.158687
CLogP	1.0026
CLogS	-3.136
H Acceptors	9
H Donors	4
TotalSurfaceArea	312.24
Relative PSA	0.33574
PolarSurfaceArea	136.04
Druglikeness	-1.1524
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	9
Symmetricatoms	3
Amides	2
Amines	1
Aromatic Amines	1
AcidicOxygens	2
StereoCon

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1 - (E)-4-[4-(azepan-1-yl)-3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid | 2 - (E)-4-[4-(azepan-1-yl)-3-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid

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