Geometry & MOs

Info

ID:	81661
PubChem CID:	49854979
Reduced:	SN2C19H20 (1)
Stoich.:	AB2C19D20 (1)
Weight, g/mol:	308.13472
ΔH_f, kcal/mol:	62.73
Dipole, Da:	4.48
IP(EA), eV:	-7.83(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,7R)-5-methyl-13-thia-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8(21),9,11,15,17,19-hexaene

Drug info:

PubChemData

Smile

CN1CC[C@H]2[C@@H](C1)C3=C4N2C5=CC=CC=C5CSC4=CC=C3

DOS

IR

Vibrations