(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid

Formula:C17H12NO3Br Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid is a drug-like molecule.

MolName	(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
MolecularFormula	C17H12NO3Br
Smiles	N#Cc1c(COc(ccc(/C=C/C(O)=O)c2)c2Br)cccc1
InChI	InChI=1S/C17H12BrNO3/c18-15-9-12(6-8-17(20)21)5-7-16(15)22-11-14-4-2-1-3-13(14)10-19/h1-9H,11H2,(H,20,21)
InChIK	JVVQIHBFUNOEOZ-UHFFFAOYSA-N
TotalMolweight	358.19
Molweight	358.19
MonoisotopicMass	357.000055
CLogP	3.3828
CLogS	-4.947
H Acceptors	4
H Donors	1
TotalSurfaceArea	247.72
Relative PSA	0.20063
PolarSurfaceArea	70.32
Druglikeness	-5.9024
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	3
AcidicOxygens	1
StereoCon

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