Geometry & MOs

Info

ID:	60044
PubChem CID:	26666751
Reduced:	O3N4C23H41 (1)
Stoich.:	A3B4C23D41 (1)
Weight, g/mol:	414.263091
ΔH_f, kcal/mol:	-168.07
Dipole, Da:	3.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754419
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

DOS

IR

Vibrations