Geometry & MOs

Info

ID:	444902
PubChem CID:	135263898
Reduced:	O3N4C29H30 (1)
Stoich.:	A3B4C29D30 (1)
Weight, g/mol:	482.231791
ΔH_f, kcal/mol:	-35.84
Dipole, Da:	5.84
IP(EA), eV:	-8.97(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(2-benzoyl-5-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(CC(=O)O)C3=CC4=C(CCN(C4)C(=O)C5=CC=CC=C5)C(=C3)C)C)N=N1

DOS

IR

Vibrations