Geometry & MOs

Info

ID:	235975
PubChem CID:	92711286
Reduced:	Cl2N2O5C22H24 (1)
Stoich.:	A2B2C5D22E24 (1)
Weight, g/mol:	494.08526
ΔH_f, kcal/mol:	-196.31
Dipole, Da:	5.17
IP(EA), eV:	-8.64(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-2-[(4-bromo-2-fluorophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=C2[C@H](N(CCC2=C1)C(=O)NC3=C(C=CC(=C3)Cl)Cl)CC(=O)O)OCC

DOS

IR

Vibrations