Geometry & MOs

Info

ID:	234107
PubChem CID:	92297745
Reduced:	ClON6C31H33 (1)
Stoich.:	ABC6D31E33 (1)
Weight, g/mol:	548.32636
ΔH_f, kcal/mol:	77.51
Dipole, Da:	5.19
IP(EA), eV:	-9.0(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(S)-[benzyl-[(4-tert-butylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C=C(C(=O)N2)[C@@H](C3=NN=NN3C(C)(C)C)N(CCC4=CC=CC=C4)CC5=CC=C(C=C5)Cl

DOS

IR

Vibrations