Geometry & MOs

Info

ID:

193339

PubChem CID:

78377792

Reduced:

SN4O4H29C30 (1)

Stoich.:

AB4C4D29E30 (1)

Weight, g/mol:

503.06113

ΔHf, kcal/mol:

-30.24

Dipole, Da:

5.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768072

Charge, e:

 0

Chem-info

IUPAC name:

3-[[3-bromo-5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

Drug info:

PubChemData

Smile

CC1(CC2=C(CO1)SC3=[N+](C(=O)N(C(=N)C23)CC4=CC=CO4)CC(=O)N(C5=CC=CC=C5)C6=CC=CC=C6)C

DOS

IR

Vibrations