Geometry & MOs

Info

ID:	338170
PubChem CID:	127258862
Reduced:	BrO2N5H38C39 (1)
Stoich.:	AB2C5D38E39 (1)
Weight, g/mol:	607.294725
ΔH_f, kcal/mol:	94.64
Dipole, Da:	3.55
IP(EA), eV:	-9.13(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C3=NN(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6.Br

DOS

IR

Vibrations