Geometry & MOs

Info

ID:

328572

PubChem CID:

126725291

Reduced:

O4F7C35H37 (1)

Stoich.:

A4B7C35D37 (1)

Weight, g/mol:

575.255084

ΔHf, kcal/mol:

-499.04

Dipole, Da:

11.58

IP(EA), eV:

 -9.56(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[[[(3S)-2-(2-amino-3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]-[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]benzoate

Drug info:

PubChemData

Smile

CCCCCC1(COC(OC1)(C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)F)F)(F)F)F)O)C

DOS

IR

Vibrations