Geometry & MOs

Info

ID:	437385
PubChem CID:	135226194
Reduced:	N2S3O7H30C49 (1)
Stoich.:	A2B3C7D30E49 (1)
Weight, g/mol:	211.23
ΔH_f, kcal/mol:	-41.04
Dipole, Da:	8.82
IP(EA), eV:	-9.0(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2S)-3,3-dimethylpentan-2-yl]-3-methylazepane

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N(C3=CC=CC=C3S2(=O)=O)C4=CC=C(C=C4)C5=CC6=C(C=C5)C(=O)C7=C(S6(=O)=O)C=C(C=C7)C8=CC=C(C=C8)N9C1=CC=CC=C1S(=O)(=O)C1=CC=CC=C19

DOS

IR

Vibrations