Geometry & MOs

Info

ID:

322855

PubChem CID:

126671464

Reduced:

ClSO5N11C54H58 (1)

Stoich.:

ABC5D11E54F58 (1)

Weight, g/mol:

651.389688

ΔHf, kcal/mol:

-14.58

Dipole, Da:

16.01

IP(EA), eV:

 -8.45(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-[(1S,2S)-2-[[4-[4-[1-[4-(2-hydroxyethyl)-3,5-dimethylpiperazin-1-yl]ethyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)OC5=CC=CC(=C5)C6=CN(N=C6)C(C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](C)C8=CC=C(C=C8)N9C=CN=C9C)O)C1=CC=C(C=C1)Cl)C

DOS

IR

Vibrations