Geometry & MOs

Info

ID:	444897
PubChem CID:	135263891
Reduced:	O3N4C31H34 (1)
Stoich.:	A3B4C31D34 (1)
Weight, g/mol:	440.184841
ΔH_f, kcal/mol:	-48.68
Dipole, Da:	8.88
IP(EA), eV:	-9.1(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations