Geometry & MOs

Info

ID:

447083

PubChem CID:

135280114

Reduced:

N2O7C45H70 (1)

Stoich.:

A2B7C45D70 (1)

Weight, g/mol:

626.358054

ΔHf, kcal/mol:

-414.98

Dipole, Da:

3.35

IP(EA), eV:

 -9.61(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)anilino]benzamide

Drug info:

PubChemData

Smile

C[C@H]1[C@H](CC[C@]2(C1CC[C@@]3(C2CC[C@H]4[C@]3(CC[C@@]5(C4=C(C(=O)C5)C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)C)C)C)C)OC(=O)[C@H]6C[C@H](C6(C)C)C(=O)O

DOS

IR

Vibrations