Geometry & MOs

Info

ID:	426174
PubChem CID:	135141960
Reduced:	N3O4C32H33 (1)
Stoich.:	A3B4C32D33 (1)
Weight, g/mol:	443.220892
ΔH_f, kcal/mol:	-77.49
Dipole, Da:	0.77
IP(EA), eV:	-8.63(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

Drug info:

PubChemData

Smile

C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CC(=CC=C3)NC(=O)CCCC#C)NC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations