RO 09-1390

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X9788XI79O

Structure

InChI Key TVYPSLDUBVTDIS-FUOMVGGVSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)NC2=NC(=O)N(C=C2F)[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O
InChI
InChI=1S/C19H22FN3O8/c1-8-13(24)14(25)18(31-8)23-7-10(20)16(22-19(23)27)21-17(26)9-5-11(28-2)15(30-4)12(6-9)29-3/h5-8,13-14,18,24-25H,1-4H3,(H,21,22,26,27)/t8-,13-,14-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22F1N3O8
Molecular Weight 439.14
AlogP 0.13
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 144.86
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 124012-42-6
NORMAN SUSDAT
FDA SRS X9788XI79O
CONTENTS