Geometry & MOs

Info

ID:	167306
PubChem CID:	74807257
Reduced:	N3O5C29H31 (1)
Stoich.:	A3B5C29D31 (1)
Weight, g/mol:	507.228183
ΔH_f, kcal/mol:	-120.21
Dipole, Da:	5.28
IP(EA), eV:	-8.88(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-1-[3-(2-methoxyphenyl)prop-2-enyl]pyrrolidin-3-yl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

C1CCNC(=O)C(C1)N(CC2=CC=C(C=C2)OCCCC3=CN=CC=C3)C(=O)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations