Geometry & MOs

Info

ID:

311856

PubChem CID:

126598416

Reduced:

N2H23C27 (2)

Stoich.:

A2B23C27 (2)

Weight, g/mol:

549.243057

ΔHf, kcal/mol:

193.93

Dipole, Da:

2.39

IP(EA), eV:

 -8.02(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(4-chloro-2,6-difluoroanilino)-5-[[N'-[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]-N-methylidenecarbamimidoyl]amino]-4-methylimidazol-1-yl]cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC1(C2=C(C=C3C(=C2)C4=C(N3C5=CC=CC(=C5)C6=CC=CC=C6)C=CC(=C4)C7=CC(=CC=C7)C8=NC(=NC(=N8)C9=CC=CC=C9)C2=CC=CC=C2)C(C1(C)C)(C)C)C

DOS

IR

Vibrations