6-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]hexanoic acid

Formula:C20H20N3O7Br Mutagenic:none Tumorigenic:none Reproductive Effective:none 6-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]hexanoic acid is a drug-like molecule.

MolName	6-[[(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]hexanoic acid
MolecularFormula	C20H20N3O7Br
Smiles	[O-][N+](c1cccc(/C=C(\C(NCCCCCC(O)=O)=O)/NC(c(o2)ccc2Br)=O)c1)=O
InChI	InChI=1S/C20H20BrN3O7/c21-17-9-8-16(31-17)20(28)23-15(12-13-5-4-6-14(11-13)24(29)30)19(27)22-10-3-1-2-7-18(25)26/h4-6,8-9,11-12H,1-3,7,10H2,(H,22,27)(H,23,28)(H,25,26)
InChIK	DVEOHIQWWGVLFP-UHFFFAOYSA-N
TotalMolweight	494.297
Molweight	494.297
MonoisotopicMass	493.048463
CLogP	2.7524
CLogS	-4.96
H Acceptors	10
H Donors	3
TotalSurfaceArea	341.04
Relative PSA	0.3509
PolarSurfaceArea	154.46
Druglikeness	-14.688
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.51613
Fragments	1
Non HAtoms	31
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	11
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	7
Amides	2
AcidicOxygens	2
StereoCon

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