Geometry & MOs

Info

ID:	391249
PubChem CID:	135003864
Reduced:	N3O5C23H25 (1)
Stoich.:	A3B5C23D25 (1)
Weight, g/mol:	458.085577
ΔH_f, kcal/mol:	-77.01
Dipole, Da:	5.85
IP(EA), eV:	-9.7(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

phenyl (1S)-1-(1-benzothiophen-3-ylmethyl)-5-chloro-1-cyano-3,4-dihydroisoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)[C@]1([C@@H]([C@H]([C@H](N1)C2=CC=CC=C2)CO)C3=CC=C(C=C3)[N+](=O)[O-])C#N

DOS

IR

Vibrations