Geometry & MOs

Info

ID:	219996
PubChem CID:	85165125
Reduced:	SiN2O4C37H65 (1)
Stoich.:	AB2C4D37E65 (1)
Weight, g/mol:	629.234644
ΔH_f, kcal/mol:	-259.57
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.958579
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]-5-methoxy-5-oxopentyl]carbamoyl]benzoate

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=C(C(=C(C2=C1OC(C(C2)OC(=C[N+]#N)O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O[Si](C)(C)C(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

CC1=C(C(=C(C2=C1OC(C(C2)OC(=C[N+]#N)O)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O[Si](C)(C)C(C)(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):