Geometry & MOs

Info

ID:	444953
PubChem CID:	135264040
Reduced:	O3N4C30H32 (1)
Stoich.:	A3B4C30D32 (1)
Weight, g/mol:	496.247441
ΔH_f, kcal/mol:	-45.11
Dipole, Da:	8.62
IP(EA), eV:	-9.34(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[2-(2,5-dimethylbenzoyl)-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(=C5C)C)C=C3)C)N=N1

DOS

IR

Vibrations