(6Ar)-Normecambroline
PubChem CID: 46947262
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| Compound Synonyms | (6Ar)-Normecambroline, CHEMBL1257829, ZAXKYKGTFNVLOO-BTQNPOSSSA-N |
|---|---|
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C19H16F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAXKYKGTFNVLOO-BTQNPOSSSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.633 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.161 |
| Compound Name | (6Ar)-Normecambroline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 395.098 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.098 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 395.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2352074571428577 |
| Inchi | InChI=1S/C17H15NO3.C2HF3O2/c19-11-2-1-9-5-13-15-10(3-4-18-13)6-14-17(21-8-20-14)16(15)12(9)7-11, 3-2(4,5)1(6)7/h1-2,6-7,13,18-19H,3-5,8H2, (H,6,7)/t13-, /m1./s1 |
| Smiles | C1CN[C@@H]2CC3=C(C=C(C=C3)O)C4=C2C1=CC5=C4OCO5.C(=O)(C(F)(F)F)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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