Geometry & MOs

Info

ID:	330490
PubChem CID:	127247897
Reduced:	O2N3C18H25 (1)
Stoich.:	A2B3C18D25 (1)
Weight, g/mol:	316.151096
ΔH_f, kcal/mol:	-72.41
Dipole, Da:	4.38
IP(EA), eV:	-8.92(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,1-dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane-6-carboxamide

Drug info:

PubChemData

Smile

CNC(=O)C1CN(CCN(C1)C(=O)C2=CC3=C(CCC3)C=C2)C

DOS

IR

Vibrations