Geometry & MOs

Info

ID:	147021
PubChem CID:	53777089
Reduced:	Cl2N2O4H18C21 (1)
Stoich.:	A2B2C4D18E21 (1)
Weight, g/mol:	430.121483
ΔH_f, kcal/mol:	-82.35
Dipole, Da:	5.24
IP(EA), eV:	-9.03(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl (2S)-2-[(1,4-dichloroisoquinolin-7-yl)methyl-methylamino]-2-phenylacetate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OCCOC3=CC=CC=C3

DOS

IR

Vibrations