Geometry & MOs

Info

ID:

222788

PubChem CID:

85332467

Reduced:

ClSO3N4C27H31 (1)

Stoich.:

ABC3D4E27F31 (1)

Weight, g/mol:

526.303615

ΔHf, kcal/mol:

-60.69

Dipole, Da:

6.89

IP(EA), eV:

 -9.4(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-chloro-4-[2-[4-[2-(3,5-dimethyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylsulfanyl]phenyl]propan-2-ol

Drug info:

PubChemData

Smile

CC(C)CC1(CC(C(N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN=C(S3)Cl)C4=NC=CN=C4)C(=O)O

DOS

IR

Vibrations