2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

Formula:C18H12N2O5 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is a drug-like molecule.

MolName	2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
MolecularFormula	C18H12N2O5
Smiles	N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cc1)cc2c1OCO2
InChI	InChI=1S/C18H12N2O5/c19-9-12(7-11-5-6-15-16(8-11)25-10-24-15)17(21)20-14-4-2-1-3-13(14)18(22)23/h1-8H,10H2,(H,20,21)(H,22,23)
InChIK	ICJQGOFWDSEVMK-UHFFFAOYSA-N
TotalMolweight	336.302
Molweight	336.302
MonoisotopicMass	336.074623
CLogP	2.5848
CLogS	-4.494
H Acceptors	7
H Donors	2
TotalSurfaceArea	253.01
Relative PSA	0.33279
PolarSurfaceArea	108.65
Druglikeness	-1.8664
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.52
Fragments	1
Non HAtoms	25
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Amides	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid | 2 - 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

Request More Details | 2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments