Geometry & MOs

Info

ID:	187743
PubChem CID:	77618151
Reduced:	Cl2N5O5C23H23 (1)
Stoich.:	A2B5C5D23E23 (1)
Weight, g/mol:	461.114234
ΔH_f, kcal/mol:	-132.46
Dipole, Da:	6.45
IP(EA), eV:	-8.91(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[1-[(5-chloro-2-isoquinolin-7-yloxypyridine-3-carbonyl)amino]ethyl]benzoate

Drug info:

PubChemData

Smile

CCC(CC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)Cl)(C(=O)O)NC3=NC(=NC(=N3)OC)OC

DOS

IR

Vibrations