Geometry & MOs

Info

ID:	167288
PubChem CID:	74804019
Reduced:	N2O2F3C21H24 (1)
Stoich.:	A2B2C3D21E24 (1)
Weight, g/mol:	461.162057
ΔH_f, kcal/mol:	-160.74
Dipole, Da:	7.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757047
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(2-acetamidopropanoyl)-7-oxo-9-(2-thiophen-3-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

Drug info:

PubChemData

Smile

C1CC(=O)N(C1CC[NH2+]CCOC2=CC=C(C=C2)F)CC3=C(C(=CC=C3)F)F

DOS

IR

Vibrations