2-[[(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

Formula:C28H19N2O4Br Mutagenic:low Tumorigenic:high Reproductive Effective:low 2-[[(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is not a drug-like molecule.

MolName	2-[[(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
MolecularFormula	C28H19N2O4Br
Smiles	N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cc1)cc(Br)c1OCc1cccc2ccccc12
InChI	InChI=1S/C28H19BrN2O4/c29-24-15-18(14-21(16-30)27(32)31-25-11-4-3-10-23(25)28(33)34)12-13-26(24)35-17-20-8-5-7-19-6-1-2-9-22(19)20/h1-15H,17H2,(H,31,32)(H,33,34)
InChIK	UTTYGNPJUHWYHQ-UHFFFAOYSA-N
TotalMolweight	527.373
Molweight	527.373
MonoisotopicMass	526.052819
CLogP	5.7411
CLogS	-7.564
H Acceptors	6
H Donors	2
TotalSurfaceArea	369.5
Relative PSA	0.20081
PolarSurfaceArea	99.42
Druglikeness	-3.7946
Mutagenic	low
Tumorigenic	high
Reproductive Effective	low
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.54286
Fragments	1
Non HAtoms	35
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	3
Amides	1
AcidicOxygens	1
StereoCon

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1 - 2-[[(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 2-[[(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

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