Geometry & MOs

Info

ID:

449000

PubChem CID:

135295097

Reduced:

S2N3O5C24H27 (1)

Stoich.:

A2B3C5D24E27 (1)

Weight, g/mol:

506.347256

ΔHf, kcal/mol:

-110.92

Dipole, Da:

9.12

IP(EA), eV:

 -9.38(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(Z)-4-(4,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4-[5-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-3-methylpyridin-2-yl]but-3-enyl]-1,4-difluorocyclohexan-1-amine

Drug info:

PubChemData

Smile

CC1C(C(=NO1)C)C2=CC3=C(N=C2)N(C=C3CC4CCS(=O)(=O)CC4)S(=O)(=O)C5=CC=CC=C5

DOS

IR

Vibrations