Geometry & MOs

Info

ID:	444894
PubChem CID:	135263886
Reduced:	BrNO2C14H16 (1)
Stoich.:	ABC2D14E16 (1)
Weight, g/mol:	510.263091
ΔH_f, kcal/mol:	-76.85
Dipole, Da:	1.63
IP(EA), eV:	-9.43(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(3,4,5-trimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)N1C2CCC1C3=C(C2)C=CC(=C3)Br

DOS

IR

Vibrations