Fluconazole | SBID = 1727 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 81.6 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 7.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 220.7 | ||
| Sum Formula: | C13H12F2N6O | ||
| M / g/mol: | 306.27 | ||
| Complexity: | 358.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aromatic, drug, typical guest
- Name: Fluconazole
- Preferred Abbreviation: Fluconazole
- IUPAC Name: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
- CAS: 86386-73-4
- CID: 3365
- InChiKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
- InChi: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
- CanoSmiles: C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
- IsoSmiles: C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
