Geometry & MOs

Info

ID:

320065

PubChem CID:

126658123

Reduced:

F2O8N10C53H68 (1)

Stoich.:

A2B8C10D53E68 (1)

Weight, g/mol:

358.159375

ΔHf, kcal/mol:

-361.62

Dipole, Da:

1.87

IP(EA), eV:

 -8.41(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]benzene-1,2-diamine

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CCCCC6)F)C7=CC8=C(C=C7)N=C(N8)[C@@H]9C[C@H](CN9C(=O)C(C(C)C)NC(=O)OC)OC)OC)NC(=O)OC

DOS

IR

Vibrations