Geometry & MOs

Info

ID:	228987
PubChem CID:	87566685
Reduced:	ClFON3C24H25 (1)
Stoich.:	ABCD3E24F25 (1)
Weight, g/mol:	395.118274
ΔH_f, kcal/mol:	-32.55
Dipole, Da:	2.15
IP(EA), eV:	-9.58(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(CCC2=CN=C(C=C2)Cl)NC(C3=CC=CC=C3)C(=O)NC)F

DOS

IR

Vibrations