(3-bromo-4,5-dimethoxyphenyl)methyl-(4-hydroxybutyl)azanium
Formula:C13H21NO3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3-bromo-4,5-dimethoxyphenyl)methyl-(4-hydroxybutyl)azanium is a drug-like molecule.
| MolName | (3-bromo-4,5-dimethoxyphenyl)methyl-(4-hydroxybutyl)azanium |
| MolecularFormula | C13H21NO3Br |
| Smiles | COc1cc(C[NH2+]CCCCO)cc(Br)c1OC |
| InChI | InChI=1S/C13H20BrNO3/c1-17-12-8-10(7-11(14)13(12)18-2)9-15-5-3-4-6-16/h7-8,15-16H,3-6,9H2,1-2H3/p+1 |
| InChIK | DMRWLUJZFNDEBF-UHFFFAOYSA-O |
| TotalMolweight | 319.218 |
| Molweight | 319.218 |
| MonoisotopicMass | 318.07048 |
| CLogP | 0.7649 |
| CLogS | -2.695 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 219.3 |
| Relative PSA | 0.18623 |
| PolarSurfaceArea | 55.3 |
| Druglikeness | -9.5959 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 11 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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