Geometry & MOs

Info

ID:	132878
PubChem CID:	51438274
Reduced:	ClN3O3H20C23 (1)
Stoich.:	AB3C3D20E23 (1)
Weight, g/mol:	435.182792
ΔH_f, kcal/mol:	-72.34
Dipole, Da:	4.2
IP(EA), eV:	-8.72(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)C3=CC=CC4=CC=CC=C43)Cl

DOS

IR

Vibrations