MolName : 2-[[5-nitro-2-[(2E)-2-[[4-(5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid |
MolecularFormula : C29H24N6O6S |
Smiles : [O-][N+](c(cc1)cc(S(Nc(cccc2)c2C(O)=O)(=O)=O)c1N/N=C/c(cc1)ccc1N(CC1)N=C1c1ccccc1)=O |
InChI : InChI=1S/C29H24N6O6S/c36-29(37)24-8-4-5-9-26(24)33-42(40,41)28-18-23(35(38)39)14-15-27(28)31-30-19-20-10-12-22(13-11-20)34-17-16-25(32-34)21-6-2-1-3-7-21/h1-15,18-19,31,33H,16-17H2,(H,36,37) |
InChIK : KQJRVVQSIRWALD-UHFFFAOYSA-N |
TotalMolweight : 584.612 |
Molweight : 584.612 |
MonoisotopicMass : 584.147804 |
CLogP : 5.6497 |
CLogS : -6.794 |
H Acceptors : 12 |
H Donors : 3 |
TotalSurfaceArea : 423.86 |
Relative PSA : 0.31763 |
PolarSurfaceArea : 177.66 |
Druglikeness : 0.86772 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.52381 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 9 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 5 |
Symmetricatoms : 5 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |