Onosmin B
PubChem CID: 11334308
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| Compound Synonyms | Onosmin B, Methyl 2-[(4-methylphenyl)methylamino]benzoate, Methyl 2-[(4-methylbenzyl)amino]benzoate, CHEBI:66822, methyl 2-((4-methylbenzyl)amino)benzoate, methyl 2-((4-methylphenyl)methylamino)benzoate, AKOS009059751, Q27135455, 868560-00-3 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[(4-methylphenyl)methylamino]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C16H17NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBTJTIATNGZKEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1875 |
| Logs | -4.976 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.755 |
| Compound Name | Onosmin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 255.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.187433821052631 |
| Inchi | InChI=1S/C16H17NO2/c1-12-7-9-13(10-8-12)11-17-15-6-4-3-5-14(15)16(18)19-2/h3-10,17H,11H2,1-2H3 |
| Smiles | CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all