Geometry & MOs

Info

ID:

443231

PubChem CID:

135258216

Reduced:

N4O5C32H44 (1)

Stoich.:

A4B5C32D44 (1)

Weight, g/mol:

497.109995

ΔHf, kcal/mol:

-200.74

Dipole, Da:

5.95

IP(EA), eV:

 -9.46(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[chloro(difluoro)methoxy]phenyl]-5-(dimethylaminomethylidenecarbamothioyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)OC(=O)C(CC5=CN=CN5)NC(=O)C(C)N)C)C

DOS

IR

Vibrations