2-chloroethyl (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoate
Molecular Formula : C16H11N2O5Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |2-chloroethyl (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoate is a drug-like molecule.
MolName : 2-chloroethyl (E)-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoate |
MolecularFormula : C16H11N2O5Cl |
Smiles : N#C/C(/C(OCCCl)=O)=C\c1ccc(-c(cc2)ccc2[N+]([O-])=O)o1 |
InChI : InChI=1S/C16H11ClN2O5/c17-7-8-23-16(20)12(10-18)9-14-5-6-15(24-14)11-1-3-13(4-2-11)19(21)22/h1-6,9H,7-8H2 |
InChIK : WQVAMNSZUQBWIO-UHFFFAOYSA-N |
TotalMolweight : 346.725 |
Molweight : 346.725 |
MonoisotopicMass : 346.03565 |
CLogP : 2.4067 |
CLogS : -5.02 |
H Acceptors : 7 |
TotalSurfaceArea : 263.49 |
Relative PSA : 0.30791 |
PolarSurfaceArea : 109.05 |
Druglikeness : -8.0283 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |