Geometry & MOs

Info

ID:	33464
PubChem CID:	7886617
Reduced:	BrO2N3C16H20 (1)
Stoich.:	AB2C3D16E20 (1)
Weight, g/mol:	312.075491
ΔH_f, kcal/mol:	-60.41
Dipole, Da:	5.75
IP(EA), eV:	-9.22(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

12-[(1R)-1-phenylethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)C(=O)CN1C=NC2=C(C1=O)C=C(C=C2)Br

DOS

IR

Vibrations