Geometry & MOs

Info

ID:	431975
PubChem CID:	135172103
Reduced:	N3O3C23H37 (1)
Stoich.:	A3B3C23D37 (1)
Weight, g/mol:	474.239769
ΔH_f, kcal/mol:	-160.25
Dipole, Da:	5.21
IP(EA), eV:	-8.31(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3R)-3-[3-[(5-chloropyrazin-2-yl)amino]-4-[(4-hydroxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoate

Drug info:

PubChemData

Smile

CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(C)CC(=O)O)NC2CCNC(=O)C2

DOS

IR

Vibrations