Geometry & MOs

Info

ID:	427813
PubChem CID:	135163437
Reduced:	FON3C30H32 (1)
Stoich.:	ABC3D30E32 (1)
Weight, g/mol:	445.216555
ΔH_f, kcal/mol:	1.58
Dipole, Da:	1.85
IP(EA), eV:	-8.74(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (3S)-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CCCC1(C(=O)N(C(=C)N1)CC2=CC(=CC=C2)C(=C)N(C)CC3=CC=C(C=C3)F)C4=CC=CC=C4

DOS

IR

Vibrations