Geometry & MOs

Info

ID:	414538
PubChem CID:	135087497
Reduced:	ON2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	370.152872
ΔH_f, kcal/mol:	-46.3
Dipole, Da:	4.79
IP(EA), eV:	-8.82(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5S)-9-(1-benzoxepine-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1C)N[C@@H]2COC[C@H]2CC3=CC=NC=C3)C(=O)N

DOS

IR

Vibrations