Geometry & MOs

Info

ID:	294967
PubChem CID:	117509768
Reduced:	BrNO3C14H18 (1)
Stoich.:	ABC3D14E18 (1)
Weight, g/mol:	326.99286
ΔH_f, kcal/mol:	-110.84
Dipole, Da:	5.2
IP(EA), eV:	-9.36(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-bromo-5-(1-isocyanatocyclobutyl)-2-methoxy-3-methylsulfanylbenzene

Drug info:

PubChemData

Smile

C1COCCN1C2=C(C=C(C=C2)Br)CCCC(=O)O

DOS

IR

Vibrations