Geometry & MOs

Info

ID:	184966
PubChem CID:	77235837
Reduced:	O2N4H30C31 (1)
Stoich.:	A2B4C30D31 (1)
Weight, g/mol:	411.233348
ΔH_f, kcal/mol:	25.87
Dipole, Da:	8.12
IP(EA), eV:	-8.9(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl-[3-(2,3-difluorophenyl)-7-(2-hydroxybutylamino)-3,4,5,6-tetrahydro-2H-azepin-6-yl]carbamic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)CC2C(OC3=C(C24C(=O)NC(=N4)N)C=C(C=C3)C5=CC=CC(=C5)C#N)C6=CC=CC=C6

DOS

IR

Vibrations