Geometry & MOs

Info

ID:	178708
PubChem CID:	76371582
Reduced:	FN4O12C40H47 (1)
Stoich.:	AB4C12D40E47 (1)
Weight, g/mol:	728.24872
ΔH_f, kcal/mol:	-338.13
Dipole, Da:	4.48
IP(EA), eV:	-8.62(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(2,3-dinitrooxypropyl)pyrrolidin-2-yl]methyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

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

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OCCCOCC(CCO[N+](=O)[O-])O[N+](=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

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

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OCCCOCC(CCO[N+](=O)[O-])O[N+](=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):