4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid

Formula:C21H19N2O6Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid is a drug-like molecule.

MolName	4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
MolecularFormula	C21H19N2O6Br
Smiles	OC(CCCNC(/C(/NC(c(cccc1)c1Br)=O)=C/c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C21H19BrN2O6/c22-15-5-2-1-4-14(15)20(27)24-16(21(28)23-9-3-6-19(25)26)10-13-7-8-17-18(11-13)30-12-29-17/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,23,28)(H,24,27)(H,25,26)
InChIK	BOIUKKRQCKEKHZ-UHFFFAOYSA-N
TotalMolweight	475.294
Molweight	475.294
MonoisotopicMass	474.042649
CLogP	3.5905
CLogS	-5.226
H Acceptors	8
H Donors	3
TotalSurfaceArea	320.42
Relative PSA	0.29692
PolarSurfaceArea	113.96
Druglikeness	-0.65172
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.46667
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Amides	2
AcidicOxygens	1
StereoCon

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