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

Structure

InChI Key JKAFRCMYEOOOLK-UHFFFAOYSA-N
Smiles OCCNCCOB(O)O
InChI
InChI=1S/C4H12BNO4/c7-3-1-6-2-4-10-5(8)9/h6-9H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H12B1N1O4
Molecular Weight 149.09
AlogP -2.45
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 81.95
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 68298-96-4
NORMAN SUSDAT