Geometry & MOs

Info

ID:	445254
PubChem CID:	135265533
Reduced:	NO5C25H25 (1)
Stoich.:	AB5C25D25 (1)
Weight, g/mol:	419.149951
ΔH_f, kcal/mol:	-125.95
Dipole, Da:	1.69
IP(EA), eV:	-8.13(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-methoxy-5-[methyl-[(4S)-2-oxo-3,4,4a,5-tetrahydrochromen-4-yl]amino]phenyl] 5-chloropentanoate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)OC2=C(CCC(=C2)N(C)C3=CC(OC4=CC=CC=C43)O)OC

DOS

IR

Vibrations