Geometry & MOs

Info

ID:

312230

PubChem CID:

126603667

Reduced:

N2H35C42 (2)

Stoich.:

A2B35C42 (2)

Weight, g/mol:

612.263108

ΔHf, kcal/mol:

304.49

Dipole, Da:

2.43

IP(EA), eV:

 -7.89(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[(2R)-1-[(Z)-2-cyano-5-methyl-5-morpholin-4-ylhex-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)N(C2=CC3=C(C=C2)C4=C(C=C(C=C4)N(C5=CC=CC(=C5)C)C6=CC=CC(=C6)C=C)C7=C(C=CC(=C7)N(C8=CC=CC(=C8)C)C9=CC=CC(=C9)C=C)C1=C3C=C(C=C1)N(C1=CC=CC(=C1)C)C1=CC=CC(=C1)C=C)C1=CC=CC(=C1)C

DOS

IR

Vibrations