Geometry & MOs

Info

ID:	325472
PubChem CID:	126683448
Reduced:	NO2C20H31 (2)
Stoich.:	AB2C20D31 (2)
Weight, g/mol:	592.387623
ΔH_f, kcal/mol:	-152.57
Dipole, Da:	9.03
IP(EA), eV:	-9.26(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(2R,4aR)-2-[(1Z,2S,4aR,8aS)-7-cyano-2,5,5,8a-tetramethyl-6-oxo-1-(2-oxopropylidene)-4,4a-dihydro-3H-naphthalen-2-yl]-2,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-1H-naphthalen-4a-yl]propanoylamino]acetic acid

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

CC1CC(CC[C@]1(CCC(=O)OC2CCNCC2)CCC(C)(C)[C@@]\3(CC[C@@H]4[C@@](/C3=C/C(=O)C)(C=C(C(=O)C4(C)C)C#N)C)C)(C)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

CC1CC(CC[C@]1(CCC(=O)OC2CCNCC2)CCC(C)(C)[C@@]\3(CC[C@@H]4[C@@](/C3=C/C(=O)C)(C=C(C(=O)C4(C)C)C#N)C)C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):