Geometry & MOs

Info

ID:	424638
PubChem CID:	135123453
Reduced:	ClO3C17H21 (1)
Stoich.:	AB3C17D21 (1)
Weight, g/mol:	634.246121
ΔH_f, kcal/mol:	-96.64
Dipole, Da:	1.58
IP(EA), eV:	-9.34(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[benzenesulfonyl-[[5-[(1R)-1-[(1-ethyltriazol-4-yl)methoxy]-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-methylphenyl]methyl]amino]methyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(C(C)(C)C(=O)OC)OCC#C)CCl

DOS

IR

Vibrations