Geometry & MOs

Info

ID:	149809
PubChem CID:	53789486
Reduced:	BrSO2N4C9H13 (1)
Stoich.:	ABC2D4E9F13 (1)
Weight, g/mol:	172.14633
ΔH_f, kcal/mol:	41.91
Dipole, Da:	5.86
IP(EA), eV:	-9.51(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-propan-2-ylheptanoic acid

Drug info:

PubChemData

Smile

CN(C)C(=C[N+](=O)[O-])N(C)CC1=CN=C(S1)Br

DOS

IR

Vibrations