(3R)-3-amino-4-(4-nitrophenyl)butanoic acid
Formula:C10H12N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-3-amino-4-(4-nitrophenyl)butanoic acid is a drug-like molecule.
| MolName | (3R)-3-amino-4-(4-nitrophenyl)butanoic acid |
| MolecularFormula | C10H12N2O4 |
| Smiles | N[C@@H](CC(O)=O)Cc(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C10H12N2O4/c11-8(6-10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5-6,11H2,(H,13,14)/t8-/m1/s1 |
| InChIK | SMTCEKUITUZDPM-MRVPVSSYSA-N |
| TotalMolweight | 224.215 |
| Molweight | 224.215 |
| MonoisotopicMass | 224.079708 |
| CLogP | -2.0164 |
| CLogS | -2.271 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 169.57 |
| Relative PSA | 0.4236 |
| PolarSurfaceArea | 109.14 |
| Druglikeness | -5.6424 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-3-amino-4-(4-nitrophenyl)butanoic acid | 2 - (3R)-3-amino-4-(4-nitrophenyl)butanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off