Geometry & MOs

Info

ID:	218826
PubChem CID:	85090035
Reduced:	NO11C25H25 (1)
Stoich.:	AB11C25D25 (1)
Weight, g/mol:	515.202048
ΔH_f, kcal/mol:	-342.73
Dipole, Da:	8.93
IP(EA), eV:	-9.71(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-oxo-4-phenyl-1-prop-1-ynyl-4,5-dihydro-3H-1-benzazepin-3-yl)propanamide

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations