Geometry & MOs

Info

ID:

188129

PubChem CID:

77670589

Reduced:

SO5N6C22H32 (1)

Stoich.:

AB5C6D22E32 (1)

Weight, g/mol:

496.190417

ΔHf, kcal/mol:

-126.12

Dipole, Da:

10.75

IP(EA), eV:

 -9.21(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(4-fluoro-3-nitrophenyl)-2-[(3-methyl-2,4-dioxo-7-propan-2-yl-1-propyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCCN1C2C(C(NC(N2)C(C)C)SCC(=O)NC3=C(C(=CC=C3)[N+](=O)[O-])C)C(=O)N(C1=O)C

DOS

IR

Vibrations