Geometry & MOs

Info

ID:	141661
PubChem CID:	52910236
Reduced:	ON4C15H25 (1)
Stoich.:	AB4C15D25 (1)
Weight, g/mol:	496.26857
ΔH_f, kcal/mol:	-17.06
Dipole, Da:	6.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791036
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]azepane-1-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCCCCC1)N2CC[N+]3=C(C2)NC=C3

DOS

IR

Vibrations