Geometry & MOs

Info

ID:	42836
PubChem CID:	8150076
Reduced:	SO2N4C23H31 (1)
Stoich.:	AB2C4D23E31 (1)
Weight, g/mol:	337.124883
ΔH_f, kcal/mol:	-50.38
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804794
Charge, e:	0

Chem-info

IUPAC name:

10-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+](C)CC(=O)NC3=CC=C(C=C3)C)C

DOS

IR

Vibrations