Geometry & MOs

Info

ID:	138742
PubChem CID:	52419032
Reduced:	FON5C21H21 (1)
Stoich.:	ABC5D21E21 (1)
Weight, g/mol:	362.152495
ΔH_f, kcal/mol:	64.34
Dipole, Da:	9.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.075332
Charge, e:	0

Chem-info

IUPAC name:

3-(1-methyltetrazol-5-yl)sulfanyl-N-[(1S)-1-[4-(propanoylamino)phenyl]ethyl]propanamide

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC(=CC=C1)F)CN2C(=O)C3=NN(C=C3C=N2)C4=CC=CC=C4

DOS

IR

Vibrations