Geometry & MOs

Info

ID:	236845
PubChem CID:	92714979
Reduced:	BrN2O3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	394.182733
ΔH_f, kcal/mol:	-74.53
Dipole, Da:	4.41
IP(EA), eV:	-9.63(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-yl)-5-methyl-N-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

COCCCNC(=O)[C@@H]1C2=CC=CC=C2C(=O)N1CC3=CC(=CC=C3)Br

DOS

IR

Vibrations