UMESPIRONE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FG0A3VRL5K

Structure

InChI Key BXNRTMZZILHVNJ-UHFFFAOYSA-N
Smiles CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(CC3)c4ccccc4OC)C(=O)C(C1=O)C2(C)C
InChI
InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H40N4O5
Molecular Weight 512.3
AlogP 2.39
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 90.47
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 107736-98-1
NORMAN SUSDAT
FDA SRS FG0A3VRL5K
CONTENTS