Geometry & MOs

Info

ID:	133315
PubChem CID:	51508085
Reduced:	OSN4C24H27 (1)
Stoich.:	ABC4D24E27 (1)
Weight, g/mol:	418.182733
ΔH_f, kcal/mol:	55.62
Dipole, Da:	4.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756176
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N([C@@H]3[C@@H]2C[NH+](CC3)C)C(=O)CSC4=NC(=NC5=CC=CC=C54)C

DOS

IR

Vibrations