MolName : 1-[[(E)-2-cyano-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-(3,5-dichlorophenyl)thiourea |
MolecularFormula : C17H11N5O3Cl2S |
Smiles : N#C/C(/C(NNC(Nc1cc(Cl)cc(Cl)c1)=S)=O)=C\c1cc([N+]([O-])=O)ccc1 |
InChI : InChI=1S/C17H11Cl2N5O3S/c18-12-6-13(19)8-14(7-12)21-17(28)23-22-16(25)11(9-20)4-10-2-1-3-15(5-10)24(26)27/h1-8H,(H,22,25)(H2,21,23,28) |
InChIK : TZWRWBDCFWFRAR-UHFFFAOYSA-N |
TotalMolweight : 436.278 |
Molweight : 436.278 |
MonoisotopicMass : 434.995964 |
CLogP : 2.4798 |
CLogS : -6.484 |
H Acceptors : 8 |
H Donors : 3 |
TotalSurfaceArea : 318.79 |
Relative PSA : 0.37454 |
PolarSurfaceArea : 154.86 |
Druglikeness : -6.1482 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro; thio-amide/urea |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |