Geometry & MOs

Info

ID:	320330
PubChem CID:	126659537
Reduced:	ON2C27H32 (1)
Stoich.:	AB2C27D32 (1)
Weight, g/mol:	421.241707
ΔH_f, kcal/mol:	59.89
Dipole, Da:	3.55
IP(EA), eV:	-8.5(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,3aS,4S,8aS,9aR)-4-[(E)-2-[3-(3-fluorophenyl)-1,2-dihydropyridin-6-yl]ethenyl]-3,5-dimethyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=C(C(=NO4)C)NC(C)CCC=C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCC1(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=C(C(=NO4)C)NC(C)CCC=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):