Geometry & MOs

Info

ID:	126129
PubChem CID:	50952983
Reduced:	N3O3C20H27 (1)
Stoich.:	A3B3C20D27 (1)
Weight, g/mol:	339.20591
ΔH_f, kcal/mol:	-44.21
Dipole, Da:	3.83
IP(EA), eV:	-9.08(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,N-dimethyl-3-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)CN(C(C)C)C(=O)C2=CC=C(O2)C#CC(C)(C)O

DOS

IR

Vibrations