Geometry & MOs

Info

ID:

188552

PubChem CID:

77732005

Reduced:

FNSO4H9C16 (1)

Stoich.:

ABCD4E9F16 (1)

Weight, g/mol:

467.185433

ΔHf, kcal/mol:

-90.99

Dipole, Da:

7.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.764612

Charge, e:

 0

Chem-info

IUPAC name:

7-[4-(1-aminoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-4a,7,8,8a-tetrahydroquinazoline-2,4-dione

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)C=C2C(=O)C3=C(C=CC(=C3)C(=O)O)N=[S-]2=O

DOS

IR

Vibrations