MolName : 1-[(Z)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine |
MolecularFormula : C10H9N7O2 |
Smiles : Nc1nnnn1/N=C\C=C\c1cccc([N+]([O-])=O)c1 |
InChI : InChI=1S/C10H9N7O2/c11-10-13-14-15-16(10)12-6-2-4-8-3-1-5-9(7-8)17(18)19/h1-7H,(H2,11,13,15) |
InChIK : VFZBLCSLDGVQJK-UHFFFAOYSA-N |
TotalMolweight : 259.228 |
Molweight : 259.228 |
MonoisotopicMass : 259.081773 |
CLogP : 0.3232 |
CLogS : -4.539 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 201.95 |
Relative PSA : 0.48022 |
PolarSurfaceArea : 127.8 |
Druglikeness : -3.926 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.63158 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 1 |
Aromatic Nitrogens : 4 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |