E4Z
- Molecular formula
- C24 H19 F2 N3 O4 S
- Molecular weight (g/mol)
- 483.5
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- Baloxavir acid
- SMILES
- c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)C6=C(C(=O)C=CN64)O
- Isomeric SMILES
- c1ccc2c(c1)[C@H](c3ccc(c(c3CS2)F)F)N4[C@@H]5COCCN5C(=O)C6=C(C(=O)C=CN64)O
- InChI
- InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1
- InChIKey
- FIDLLEYNNRGVFR-CTNGQTDRSA-N
- CAS
- 1985605-59-1
Chemical & physical properties
- HBA
- 7
- HBD
- 1
- TPSA (Ų)
- 75.01
- cLogP
- 2.98
- Chiral atoms
- 2
- Molar refractivity
- 120.43
- Rings
- 6
- Aromatic rings
- 3
- Fraction Csp³
- 0.25
- Formal charge
- 0
Calculated properties
QED0.574
NPScore-0.097552261
SAScore6.680554972