Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID3058450

Structure

InChI Key NYPJDWWKZLNGGM-ZEQRLZLVSA-N
Smiles CC(C)[C@H](C(=O)O[C@@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1
InChI
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22ClNO3
Molecular Weight 419.13
AlogP 6.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 59.32
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 66267-77-4
NORMAN SUSDAT