2-[4-[(E)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

Formula:C18H12N3O6Cl Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[4-[(E)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is a drug-like molecule.

MolName	2-[4-[(E)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
MolecularFormula	C18H12N3O6Cl
Smiles	N#C/C(/C(Nc(cc1)cc([N+]([O-])=O)c1Cl)=O)=C\c(cc1)ccc1OCC(O)=O
InChI	InChI=1S/C18H12ClN3O6/c19-15-6-3-13(8-16(15)22(26)27)21-18(25)12(9-20)7-11-1-4-14(5-2-11)28-10-17(23)24/h1-8H,10H2,(H,21,25)(H,23,24)
InChIK	KGFKDNFXTWDGPJ-UHFFFAOYSA-N
TotalMolweight	401.761
Molweight	401.761
MonoisotopicMass	401.041464
CLogP	1.7327
CLogS	-4.759
H Acceptors	9
H Donors	2
TotalSurfaceArea	295.6
Relative PSA	0.35392
PolarSurfaceArea	145.24
Druglikeness	-6.4818
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	4
Symmetricatoms	2
Amides	1
AcidicOxygens	2
StereoCon

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