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

Formula:C19H17N2O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]butanoic acid is a drug-like molecule.

MolName	4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]butanoic acid
MolecularFormula	C19H17N2O7Br
Smiles	OC(CCCNC(/C(/NC(c(o1)ccc1Br)=O)=C\c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C19H17BrN2O7/c20-16-6-5-14(29-16)19(26)22-12(18(25)21-7-1-2-17(23)24)8-11-3-4-13-15(9-11)28-10-27-13/h3-6,8-9H,1-2,7,10H2,(H,21,25)(H,22,26)(H,23,24)
InChIK	SNXOFHSJJMOWIR-UHFFFAOYSA-N
TotalMolweight	465.255
Molweight	465.255
MonoisotopicMass	464.021914
CLogP	2.8766
CLogS	-4.671
H Acceptors	9
H Donors	3
TotalSurfaceArea	310.11
Relative PSA	0.35229
PolarSurfaceArea	127.1
Druglikeness	-1.0691
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Amides	2
AcidicOxygens	1
StereoCon

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