Geometry & MOs

Info

ID:

328421

PubChem CID:

126722976

Reduced:

N2O3C19H21 (2)

Stoich.:

A2B3C19D21 (2)

Weight, g/mol:

643.34215

ΔHf, kcal/mol:

-179.98

Dipole, Da:

11.47

IP(EA), eV:

 -8.59(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCN(CC)C1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)NCCNC(=O)C3=CC=CC=C3C(=O)C4=C(C=C(C=C4)N(CC)CC)O)O

DOS

IR

Vibrations