Geometry & MOs

Info

ID:	446513
PubChem CID:	135275571
Reduced:	N5C11H17 (1)
Stoich.:	A5B11C17 (1)
Weight, g/mol:	580.341341
ΔH_f, kcal/mol:	84.1
Dipole, Da:	7.78
IP(EA), eV:	-9.8(0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(3-ethyl-2,5,6-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoate

Drug info:

PubChemData

Smile

CCC1CCC(N2C(C(N1N2)C#N)C#N)C

DOS

IR

Vibrations