Geometry & MOs

Info

ID:	413054
PubChem CID:	135085998
Reduced:	BrN2O8H33C34 (1)
Stoich.:	AB2C8D33E34 (1)
Weight, g/mol:	349.97654
ΔH_f, kcal/mol:	-234.61
Dipole, Da:	6.3
IP(EA), eV:	-8.21(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (Z)-4-bromo-3-oxo-5-[4-(trifluoromethyl)phenyl]pent-4-enoate

Drug info:

PubChemData

Smile

CC1=C(C2=C([C@@H](N3C(=C2)[C@H]4C5=C(C(=C(C(=C5C[C@@H](C3=O)N4C)Br)C)OC)OC(=O)C)COCC6=CC=CC=C6)C7=C1OCO7)O

DOS

IR

Vibrations