Geometry & MOs

Info

ID:	145822
PubChem CID:	53598330
Reduced:	ClON4H11C13 (1)
Stoich.:	ABC4D11E13 (1)
Weight, g/mol:	337.163771
ΔH_f, kcal/mol:	84.92
Dipole, Da:	4.57
IP(EA), eV:	-9.9(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(3,4-dimethoxyphenyl)carbamoyl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(N=NN1C2=CC=CC=C2Cl)C(=O)NCC#C

DOS

IR

Vibrations