Geometry & MOs

Info

ID:	162162
PubChem CID:	57393803
Reduced:	SN2O4H18C19 (1)
Stoich.:	AB2C4D18E19 (1)
Weight, g/mol:	452.365431
ΔH_f, kcal/mol:	-103.43
Dipole, Da:	11.6
IP(EA), eV:	-8.43(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4aS,8aS)-8-[(2E)-2-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]ethyl]-2,2,7-trimethyl-1,3,4,5,6,8a-hexahydronaphthalene-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

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C[C@H]2C(=O)O)C4=CC=CC=C4N3

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

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=C(C[C@H]2C(=O)O)C4=CC=CC=C4N3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):