Geometry & MOs

Info

ID:

44513

PubChem CID:

10503861

Reduced:

NO4H27C29 (1)

Stoich.:

AB4C27D29 (1)

Weight, g/mol:

453.226371

ΔHf, kcal/mol:

-70.53

Dipole, Da:

4.06

IP(EA), eV:

 -8.41(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=C(C3=CC(=C(C=C32)C(=O)/C=C/C4=CC=C(C=C4)OC)OC)C(=O)C)C

DOS

IR

Vibrations