Geometry & MOs

Info

ID:

168157

PubChem CID:

74930503

Reduced:

SO5N6C20H32 (1)

Stoich.:

AB5C6D20E32 (1)

Weight, g/mol:

557.111138

ΔHf, kcal/mol:

-172.39

Dipole, Da:

5.88

IP(EA), eV:

 -8.73(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-4-oxo-3-(pyridin-2-ylamino)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC(=NCCN(C)C)N)C(=O)O)C(C)O

DOS

IR

Vibrations