Geometry & MOs

Info

ID:

186854

PubChem CID:

77494273

Reduced:

ClSN3O4C25H28 (1)

Stoich.:

ABC3D4E25F28 (1)

Weight, g/mol:

532.225261

ΔHf, kcal/mol:

-125.73

Dipole, Da:

2.03

IP(EA), eV:

 -9.04(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-1-[[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

Drug info:

PubChemData

Smile

CC1CN(CC(O1)C)C(=O)C2=C(N(C(=C2C)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)S(=O)(=O)N)C

DOS

IR

Vibrations