MolName : (2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoate |
MolecularFormula : C25H26N4O9 |
Smiles : NC(N)=[NH+]CCC[C@@H](C([O-])=O)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O |
InChI : InChI=1S/C25H26N4O9/c26-25(27)28-5-1-2-16(24(33)34)29-21(31)12-37-14-9-17(30)22-20(10-14)38-11-15(23(22)32)13-3-4-18-19(8-13)36-7-6-35-18/h3-4,8-11,16,30H,1-2,5-7,12H2,(H,29,31)(H,33,34)(H4,26,27,28)/t16-/m0/s1 |
InChIK : MVNQWNFQRWBWGT-INIZCTEOSA-N |
TotalMolweight : 526.5 |
Molweight : 526.5 |
MonoisotopicMass : 526.169981 |
CLogP : -2.3546 |
CLogS : -4.149 |
H Acceptors : 13 |
H Donors : 5 |
TotalSurfaceArea : 372.88 |
Relative PSA : 0.39825 |
PolarSurfaceArea : 209.46 |
Druglikeness : -4.0875 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.60526 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 1 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |