Geometry & MOs

Info

ID:	234112
PubChem CID:	92297755
Reduced:	O3N6C31H38 (1)
Stoich.:	A3B6C31D38 (1)
Weight, g/mol:	548.289974
ΔH_f, kcal/mol:	-26.99
Dipole, Da:	6.81
IP(EA), eV:	-8.72(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(S)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-cyclohexyltetrazol-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=NN3C4CCCCC4)N(C[C@@H]5CCCO5)CC6=CC=C(C=C6)OC

DOS

IR

Vibrations