2-[[(E)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid

Formula:C28H20N2O4 Mutagenic:low Tumorigenic:high Reproductive Effective:none 2-[[(E)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid is not a drug-like molecule.

MolName	2-[[(E)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
MolecularFormula	C28H20N2O4
Smiles	N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cccc1)c1OCc1cccc2ccccc12
InChI	InChI=1S/C28H20N2O4/c29-17-22(27(31)30-25-14-5-4-13-24(25)28(32)33)16-20-9-2-6-15-26(20)34-18-21-11-7-10-19-8-1-3-12-23(19)21/h1-16H,18H2,(H,30,31)(H,32,33)
InChIK	RTLAKJDRJAVLNH-UHFFFAOYSA-N
TotalMolweight	448.477
Molweight	448.477
MonoisotopicMass	448.142308
CLogP	5.0159
CLogS	-6.73
H Acceptors	6
H Donors	2
TotalSurfaceArea	350.87
Relative PSA	0.21147
PolarSurfaceArea	99.42
Druglikeness	-2.0046
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	6
Electronegative Atoms	6
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)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid | 2 - 2-[[(E)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid

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