Geometry & MOs

Info

ID:	192947
PubChem CID:	78326479
Reduced:	BrClSN2O2H16C19 (1)
Stoich.:	ABCD2E2F16G19 (1)
Weight, g/mol:	422.200571
ΔH_f, kcal/mol:	-13.57
Dipole, Da:	2.86
IP(EA), eV:	-8.74(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-[(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]urea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CSC3C2C(=O)NC(N3)COC4=C(C=C(C=C4)Br)Cl

DOS

IR

Vibrations