Geometry & MOs

Info

ID:	398945
PubChem CID:	135036497
Reduced:	NO3C18H25 (1)
Stoich.:	AB3C18D25 (1)
Weight, g/mol:	491.158017
ΔH_f, kcal/mol:	-129.23
Dipole, Da:	0.69
IP(EA), eV:	-9.56(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

Drug info:

PubChemData

Smile

CCCCN1[C@@H]([C@H](C2=CC=CC=C2CC1=O)C(=O)O)C(C)C

DOS

IR

Vibrations