Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID80893417

Structure

InChI Key ARLPJERNRLOURB-UHFFFAOYSA-K
Smiles [H+].[B+3].[O-]C1=CC=CC=C1[O-].[O-]C1=CC=CC=C1[O-].CC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1
InChI
InChI=1S/C15H17N3.2C6H6O2.B/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;2*7-5-3-1-2-4-6(5)8;/h3-10H,1-2H3,(H3,16,17,18);2*1-4,7-8H;/q;;;+3/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26BN3O4
Molecular Weight 467.2
AlogP 3.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 137.32
Molecular species None
Aromatic Rings 4.0
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 16971-82-7
NORMAN SUSDAT