Geometry & MOs

Info

ID:	390335
PubChem CID:	134998558
Reduced:	SSiN2O7C30H42 (1)
Stoich.:	ABC2D7E30F42 (1)
Weight, g/mol:	422.177647
ΔH_f, kcal/mol:	-307.18
Dipole, Da:	6.57
IP(EA), eV:	-8.26(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (4S,4aR,8aR)-8,8a-dimethyl-5-(4-methylphenyl)-4-phenyl-2-sulfanylidene-1,3,4,5-tetrahydropyrimido[4,5-d]pyrimidine-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)NC2=N[C@@H]([C@](C2)(C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=CC4=C(C=C3)OCO4

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)NC2=N[C@@H]([C@](C2)(C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):