Geometry & MOs

Info

ID:

436823

PubChem CID:

135211951

Reduced:

ClO2N3C32H38 (1)

Stoich.:

AB2C3D32E38 (1)

Weight, g/mol:

692.325997

ΔHf, kcal/mol:

-57.96

Dipole, Da:

5.05

IP(EA), eV:

 -8.73(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-chloro-5-[2-[(2-chloro-6-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[[methyl(oxan-4-ylmethyl)amino]methyl]pyridin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)Cl)CN2CCC3=C(C2)C=CC(=C3)C4=CN=C(C(=C4N5CCC(CC5)(C)C)CC(=O)O)C

DOS

IR

Vibrations