Geometry & MOs

Info

ID:	49287
PubChem CID:	11532653
Reduced:	SN3O5C23H27 (1)
Stoich.:	AB3C5D23E27 (1)
Weight, g/mol:	457.285304
ΔH_f, kcal/mol:	-110.39
Dipole, Da:	6.82
IP(EA), eV:	-8.68(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[4-(5-fluoropyridin-3-yl)-1,4-diazepan-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)C(=C(C2=O)N3CCN(CC3)CC4=CC=CO4)N(C)C(=O)COC)C

DOS

IR

Vibrations