3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]propanoic acid

Formula:C18H15N2O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]propanoic acid is a drug-like molecule.

MolName	3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]propanoic acid
MolecularFormula	C18H15N2O7Br
Smiles	OC(CCNC(/C(/NC(c(o1)ccc1Br)=O)=C\c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C18H15BrN2O7/c19-15-4-3-13(28-15)18(25)21-11(17(24)20-6-5-16(22)23)7-10-1-2-12-14(8-10)27-9-26-12/h1-4,7-8H,5-6,9H2,(H,20,24)(H,21,25)(H,22,23)
InChIK	SQGJAJIYOZIPPX-UHFFFAOYSA-N
TotalMolweight	451.228
Molweight	451.228
MonoisotopicMass	450.006264
CLogP	2.4222
CLogS	-4.401
H Acceptors	9
H Donors	3
TotalSurfaceArea	296.35
Relative PSA	0.36865
PolarSurfaceArea	127.1
Druglikeness	1.2596
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.46429
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	6
Amides	2
AcidicOxygens	1
StereoCon

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