Geometry & MOs

Info

ID:

426563

PubChem CID:

135148471

Reduced:

O5N7H43C44 (1)

Stoich.:

A5B7C43D44 (1)

Weight, g/mol:

628.164411

ΔHf, kcal/mol:

-45.96

Dipole, Da:

9.18

IP(EA), eV:

 -8.42(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CCC(C4)C(=O)O)C5=C(C(=CC=C5)NC6=NC=CC7=CC(=CN=C76)C8CN(C8)C(=O)OC(C)(C)C)C

DOS

IR

Vibrations