[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate
Molecular Formula : C10H6N3O3Cl | Mutagenic : high | Tumorigenic : high | Reproductive Effective : low |[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate is a drug-like molecule.
MolName : [(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 4-chlorobenzoate |
MolecularFormula : C10H6N3O3Cl |
Smiles : NC(/C(/C#N)=N/OC(c(cc1)ccc1Cl)=O)=O |
InChI : InChI=1S/C10H6ClN3O3/c11-7-3-1-6(2-4-7)10(16)17-14-8(5-12)9(13)15/h1-4H,(H2,13,15) |
InChIK : BTKITAICBRBLEE-UHFFFAOYSA-N |
TotalMolweight : 251.629 |
Molweight : 251.629 |
MonoisotopicMass : 251.009769 |
CLogP : 0.8813 |
CLogS : -3.172 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 187.38 |
Relative PSA : 0.40783 |
PolarSurfaceArea : 105.54 |
Druglikeness : -5.0647 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64706 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |