Geometry & MOs

Info

ID:	445997
PubChem CID:	135271247
Reduced:	N3O4C17H25 (2)
Stoich.:	A3B4C17D25 (2)
Weight, g/mol:	398.199428
ΔH_f, kcal/mol:	-354.58
Dipole, Da:	5.03
IP(EA), eV:	-9.63(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[2-(3-hydroxynaphthalen-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]azetidin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)CNC(=O)OCC1=CC=C(C=C1)CC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN2C(=O)C=CC2=O

DOS

IR

Vibrations