MolName : 5-bromo-N-[(E)-3-hydrazinyl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide |
MolecularFormula : C14H11N4O5Br |
Smiles : NNC(/C(/NC(c(o1)ccc1Br)=O)=C\c1cc([N+]([O-])=O)ccc1)=O |
InChI : InChI=1S/C14H11BrN4O5/c15-12-5-4-11(24-12)14(21)17-10(13(20)18-16)7-8-2-1-3-9(6-8)19(22)23/h1-7H,16H2,(H,17,21)(H,18,20) |
InChIK : KBMHYOHSEJXGME-UHFFFAOYSA-N |
TotalMolweight : 395.168 |
Molweight : 395.168 |
MonoisotopicMass : 393.991282 |
CLogP : 0.6892 |
CLogS : -4.466 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 256.66 |
Relative PSA : 0.42391 |
PolarSurfaceArea : 143.18 |
Druglikeness : -10.03 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; hydrazine |
Shape Index : 0.54167 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |