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

Formula:C20H17N2O6Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propanoic acid is a drug-like molecule.

MolName	3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propanoic acid
MolecularFormula	C20H17N2O6Br
Smiles	OC(CCNC(/C(/NC(c(cc1)ccc1Br)=O)=C/c(cc1)cc2c1OCO2)=O)=O
InChI	InChI=1S/C20H17BrN2O6/c21-14-4-2-13(3-5-14)19(26)23-15(20(27)22-8-7-18(24)25)9-12-1-6-16-17(10-12)29-11-28-16/h1-6,9-10H,7-8,11H2,(H,22,27)(H,23,26)(H,24,25)
InChIK	HTYYOOHBTVRZKK-UHFFFAOYSA-N
TotalMolweight	461.267
Molweight	461.267
MonoisotopicMass	460.026999
CLogP	3.1361
CLogS	-4.956
H Acceptors	8
H Donors	3
TotalSurfaceArea	306.66
Relative PSA	0.31025
PolarSurfaceArea	113.96
Druglikeness	1.6695
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.48276
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	6
Symmetricatoms	2
Amides	2
AcidicOxygens	1
StereoCon

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

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