Geometry & MOs

Info

ID:	449894
PubChem CID:	135302346
Reduced:	SO3N4C29H30 (1)
Stoich.:	AB3C4D29E30 (1)
Weight, g/mol:	533.212613
ΔH_f, kcal/mol:	-31.13
Dipole, Da:	5.64
IP(EA), eV:	-8.93(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[(3S)-4-[3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]benzoyl]-3-methylpiperazin-1-yl]-2-phenylacetate

Drug info:

PubChemData

Smile

CNC(=O)N(CC1=CC=CC=C1)C2CCN(CC2)C(=O)C3=CC=CC(=C3)C4=NC5=C(S4)C=C(C=C5)OC

DOS

IR

Vibrations