Geometry & MOs

Info

ID:	16165
PubChem CID:	460492
Reduced:	BrSN3C18H24 (1)
Stoich.:	ABC3D18E24 (1)
Weight, g/mol:	393.08743
ΔH_f, kcal/mol:	41.95
Dipole, Da:	2.53
IP(EA), eV:	-8.8(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(11S)-7-bromo-10-(3-ethylpent-2-enyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-2-thiol

Drug info:

PubChemData

Smile

CCC(=CCN1CC2=C(C=CC3=C2N(C[C@@H]1C)C(=N3)S)Br)CC

DOS

IR

Vibrations