3-[[(E)-3-[5-bromo-2-(naphthalene-1-carbonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

Formula:C28H17N2O5Br Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[[(E)-3-[5-bromo-2-(naphthalene-1-carbonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is not a drug-like molecule.

MolName	3-[[(E)-3-[5-bromo-2-(naphthalene-1-carbonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
MolecularFormula	C28H17N2O5Br
Smiles	N#C/C(/C(Nc1cc(C(O)=O)ccc1)=O)=C\c(cc(cc1)Br)c1OC(c1cccc2ccccc12)=O
InChI	InChI=1S/C28H17BrN2O5/c29-21-11-12-25(36-28(35)24-10-4-6-17-5-1-2-9-23(17)24)19(14-21)13-20(16-30)26(32)31-22-8-3-7-18(15-22)27(33)34/h1-15H,(H,31,32)(H,33,34)
InChIK	DDTVWSFQSNLEBE-UHFFFAOYSA-N
TotalMolweight	541.356
Molweight	541.356
MonoisotopicMass	540.032084
CLogP	5.8235
CLogS	-7.693
H Acceptors	7
H Donors	2
TotalSurfaceArea	373.49
Relative PSA	0.23358
PolarSurfaceArea	116.49
Druglikeness	-3.63
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.5
Fragments	1
Non HAtoms	36
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	2
Amides	1
AcidicOxygens	1
StereoCon

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1 - 3-[[(E)-3-[5-bromo-2-(naphthalene-1-carbonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 3-[[(E)-3-[5-bromo-2-(naphthalene-1-carbonyloxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

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