Geometry & MOs

Info

ID:	139014
PubChem CID:	52457701
Reduced:	ClNO2C10H11 (2)
Stoich.:	ABC2D10E11 (2)
Weight, g/mol:	473.24269
ΔH_f, kcal/mol:	-162.98
Dipole, Da:	4.56
IP(EA), eV:	-8.91(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(5R,8aS,9S)-5-tert-butyl-5,6,7,8,8a,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]phenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

C[C@@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@@H](C)OC(=O)C2=CC=CC=C2NCCO

DOS

IR

Vibrations