Geometry & MOs

Info

ID:	144481
PubChem CID:	53375903
Reduced:	OC21H36 (1)
Stoich.:	AB21C36 (1)
Weight, g/mol:	638.223277
ΔH_f, kcal/mol:	-83.48
Dipole, Da:	2.51
IP(EA), eV:	-9.22(0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[3-[4-[3-(5-ethoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]butoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-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

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC=C2/C=C/CO)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

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC=C2/C=C/CO)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):