Geometry & MOs

Info

ID:	42432
PubChem CID:	8149550
Reduced:	SN3O4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	407.070451
ΔH_f, kcal/mol:	-91.55
Dipole, Da:	5.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762088
Charge, e:	0

Chem-info

IUPAC name:

(2S)-12-chloro-2-(4-chlorophenyl)-4-methyl-6-phenyl-1,5,6,8,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=CC=C1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations