Geometry & MOs

Info

ID:	298587
PubChem CID:	117651477
Reduced:	ClSF2N4O4C19H21 (1)
Stoich.:	ABC2D4E4F19G21 (1)
Weight, g/mol:	635.397459
ΔH_f, kcal/mol:	-196.83
Dipole, Da:	5.55
IP(EA), eV:	-8.94(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl (4aS,6aS,6bR,8aR,12aR,14bS)-11-cyano-14-(furan-3-yl)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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

CCN1CCN(CC1)C2=C(C=C(C=N2)OC3=C(C=C(C(=C3)F)C(=O)NS(=O)(=O)C)F)Cl

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

CCN1CCN(CC1)C2=C(C=C(C=N2)OC3=C(C=C(C(=C3)F)C(=O)NS(=O)(=O)C)F)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):