Geometry & MOs

Info

ID:	189158
PubChem CID:	77823796
Reduced:	FSO3N6C26H35 (1)
Stoich.:	ABC3D6E26F35 (1)
Weight, g/mol:	641.310101
ΔH_f, kcal/mol:	-49.92
Dipole, Da:	4.21
IP(EA), eV:	-8.47(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-[3-[3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenoxy]acetate

Drug info:

PubChemData

Smile

CC1CC1CN(CCOC)C2=NC(=C(C(=C2)C3=NN=C(O3)C(C)(CC4=CC=CC=C4)N)F)N(C)S(=O)C

DOS

IR

Vibrations