Geometry & MOs

Info

ID:	164893
PubChem CID:	74467371
Reduced:	ClO3N5C26H35 (1)
Stoich.:	AB3C5D26E35 (1)
Weight, g/mol:	464.253589
ΔH_f, kcal/mol:	-85.3
Dipole, Da:	3.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.978827
Charge, e:	0

Chem-info

IUPAC name:

3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC(C)CCN(C1C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)C[NH+](C)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations