Geometry & MOs

Info

ID:	146910
PubChem CID:	53770345
Reduced:	NO4C10H20 (1)
Stoich.:	AB4C10D20 (1)
Weight, g/mol:	495.20055
ΔH_f, kcal/mol:	-111.72
Dipole, Da:	3.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765264
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S)-3-[[1-ethoxy-1-oxo-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

Drug info:

PubChemData

Smile

CC[N+](CCCC(=C)C(=O)O)(OC)OC

DOS

IR

Vibrations