Geometry & MOs

Info

ID:

229277

PubChem CID:

87567310

Reduced:

N9O12C52H95 (1)

Stoich.:

A9B12C52D95 (1)

Weight, g/mol:

1080.642549

ΔHf, kcal/mol:

-613.11

Dipole, Da:

7.13

IP(EA), eV:

 -9.31(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[[[(1S)-1-(4-methoxyphenyl)ethyl]-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methanol

Drug info:

PubChemData

Smile

C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N)O

DOS

IR

Vibrations